REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 4hmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGQSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 0.970 121.370 120.400 0.000 0.000 2.314 2 D HA 0.299 4.939 4.640 -0.001 0.000 0.252 2 D C -0.330 175.970 176.300 0.000 0.000 1.295 2 D CA 0.002 54.002 54.000 0.000 0.000 0.995 2 D CB 0.467 41.267 40.800 0.000 0.000 1.125 2 D HN 0.126 nan 8.370 nan 0.000 0.537 3 L N 0.649 121.872 121.223 0.000 0.000 2.333 3 L HA 0.376 4.715 4.340 -0.001 0.000 0.269 3 L C -2.105 174.765 176.870 0.000 0.000 1.010 3 L CA -1.485 53.355 54.840 0.000 0.000 0.818 3 L CB 1.579 43.638 42.059 0.000 0.000 1.306 3 L HN 0.213 nan 8.230 nan 0.000 0.430 4 P HA 0.153 nan 4.420 nan 0.000 0.256 4 P C -0.206 177.094 177.300 0.000 0.000 1.189 4 P CA -0.052 63.048 63.100 0.000 0.000 0.808 4 P CB -0.068 31.632 31.700 0.000 0.000 0.793 5 G N 3.042 111.842 108.800 0.000 0.000 2.507 5 G HA2 0.133 4.093 3.960 -0.001 0.000 0.271 5 G HA3 0.133 4.093 3.960 -0.001 0.000 0.271 5 G C 0.828 175.728 174.900 0.000 0.000 1.189 5 G CA -0.664 44.436 45.100 0.000 0.000 0.859 5 G HN 0.575 nan 8.290 nan 0.000 0.542 6 N N -0.135 118.565 118.700 0.000 0.000 2.235 6 N HA 0.056 4.796 4.740 -0.001 0.000 0.209 6 N C -0.621 174.889 175.510 0.000 0.000 1.122 6 N CA -0.242 52.808 53.050 0.000 0.000 0.845 6 N CB 0.824 39.312 38.487 0.000 0.000 1.004 6 N HN 0.403 nan 8.380 nan 0.000 0.499 7 D N 0.799 121.199 120.400 0.000 0.000 2.527 7 D HA 0.335 4.975 4.640 -0.001 0.000 0.233 7 D C -1.281 175.020 176.300 0.000 0.000 1.063 7 D CA -0.526 53.474 54.000 0.000 0.000 0.880 7 D CB 1.495 42.295 40.800 0.000 0.000 1.457 7 D HN 0.250 nan 8.370 nan 0.000 0.475 8 N N 0.990 119.690 118.700 0.000 0.000 2.478 8 N HA 0.339 5.079 4.740 -0.001 0.000 0.291 8 N C -1.762 173.748 175.510 0.000 0.000 1.090 8 N CA -0.627 52.423 53.050 0.000 0.000 0.911 8 N CB 1.710 40.197 38.487 0.000 0.000 1.546 8 N HN 0.137 nan 8.380 nan 0.000 0.500 9 S N 0.617 116.317 115.700 0.000 0.000 2.541 9 S HA 0.733 5.202 4.470 -0.001 0.000 0.280 9 S C -0.477 174.123 174.600 0.000 0.000 1.112 9 S CA -0.368 57.832 58.200 0.000 0.000 0.925 9 S CB 1.358 64.558 63.200 -0.000 0.000 1.067 9 S HN 0.739 nan 8.310 nan 0.000 0.479 10 T N 0.741 115.295 114.554 0.000 0.000 2.919 10 T HA 0.949 5.298 4.350 -0.001 0.000 0.282 10 T C -0.179 174.521 174.700 -0.000 0.000 1.020 10 T CA -0.681 61.419 62.100 0.000 0.000 0.994 10 T CB 1.464 70.332 68.868 0.000 0.000 1.180 10 T HN 0.875 nan 8.240 nan 0.000 0.566 11 A N 0.103 122.923 122.820 -0.000 0.000 2.485 11 A HA 0.826 5.146 4.320 -0.001 0.000 0.292 11 A C -0.495 177.089 177.584 -0.000 0.000 1.147 11 A CA -0.933 51.104 52.037 -0.000 0.000 0.750 11 A CB 1.490 20.490 19.000 -0.000 0.000 1.331 11 A HN 0.885 nan 8.150 nan 0.000 0.419 12 T N 1.306 115.860 114.554 -0.001 0.000 2.848 12 T HA 0.566 4.916 4.350 -0.001 0.000 0.285 12 T C -1.025 173.674 174.700 -0.001 0.000 0.995 12 T CA -0.218 61.881 62.100 -0.001 0.000 0.970 12 T CB 0.877 69.745 68.868 -0.001 0.000 0.976 12 T HN 0.487 nan 8.240 nan 0.000 0.441 13 L N 2.631 123.854 121.223 -0.000 0.000 2.341 13 L HA 0.661 5.001 4.340 -0.001 0.000 0.278 13 L C -0.973 175.897 176.870 -0.000 0.000 1.005 13 L CA -0.659 54.181 54.840 -0.000 0.000 0.818 13 L CB 1.227 43.286 42.059 0.001 0.000 1.259 13 L HN 0.760 nan 8.230 nan 0.000 0.418 14 C N 4.583 123.882 119.300 -0.002 0.000 2.441 14 C HA 0.565 5.025 4.460 -0.001 0.000 0.318 14 C C -0.010 174.979 174.990 -0.001 0.000 1.222 14 C CA -0.886 58.131 59.018 -0.002 0.000 1.474 14 C CB 1.514 29.251 27.740 -0.006 0.000 2.125 14 C HN 0.534 nan 8.230 nan 0.000 0.479 15 L N 2.617 123.842 121.223 0.004 0.000 2.399 15 L HA 0.898 5.237 4.340 -0.001 0.000 0.265 15 L C 0.832 177.707 176.870 0.008 0.000 1.089 15 L CA 0.839 55.685 54.840 0.010 0.000 0.802 15 L CB 1.033 43.103 42.059 0.019 0.000 1.180 15 L HN 0.971 nan 8.230 nan 0.000 0.454 16 G N -0.908 107.898 108.800 0.010 0.000 2.554 16 G HA2 0.608 4.567 3.960 -0.001 0.000 0.306 16 G HA3 0.608 4.567 3.960 -0.001 0.000 0.306 16 G C -1.960 172.952 174.900 0.020 0.000 1.320 16 G CA -0.521 44.562 45.100 -0.028 0.000 0.800 16 G HN 0.806 nan 8.290 nan 0.000 0.481 17 H N -1.812 117.272 119.070 0.023 0.000 2.980 17 H HA 0.744 5.300 4.556 -0.001 0.000 0.367 17 H C -0.053 175.340 175.328 0.108 0.000 1.206 17 H CA -0.915 55.148 56.048 0.025 0.000 1.126 17 H CB 1.009 30.788 29.762 0.029 0.000 1.838 17 H HN 0.846 nan 8.280 nan 0.000 0.552 18 H N 1.315 120.447 119.070 0.103 0.000 2.654 18 H HA 0.734 5.290 4.556 -0.001 0.000 0.376 18 H C -0.703 174.684 175.328 0.098 0.000 1.503 18 H CA -0.477 55.600 56.048 0.048 0.000 1.464 18 H CB 0.001 29.792 29.762 0.050 0.000 1.565 18 H HN 0.981 nan 8.280 nan 0.000 0.614 19 A N 0.013 122.852 122.820 0.031 0.000 2.604 19 A HA 0.578 4.898 4.320 -0.001 0.000 0.295 19 A C -0.791 176.693 177.584 -0.166 0.000 1.067 19 A CA -0.249 51.746 52.037 -0.070 0.000 0.683 19 A CB 1.180 20.182 19.000 0.003 0.000 1.281 19 A HN 1.139 nan 8.150 nan 0.000 0.407 20 V N -1.049 118.769 119.914 -0.160 0.000 2.919 20 V HA 0.803 4.923 4.120 -0.001 0.000 0.316 20 V C -2.036 174.020 176.094 -0.063 0.000 1.077 20 V CA -1.606 60.622 62.300 -0.120 0.000 0.977 20 V CB 1.700 33.443 31.823 -0.132 0.000 1.039 20 V HN 0.708 nan 8.190 nan 0.000 0.441 21 P HA -0.026 nan 4.420 nan 0.000 0.225 21 P C 0.031 177.317 177.300 -0.023 0.000 1.156 21 P CA 0.830 63.913 63.100 -0.027 0.000 0.787 21 P CB 0.069 31.756 31.700 -0.021 0.000 0.802 22 N N 0.439 119.122 118.700 -0.028 0.000 2.898 22 N HA 0.237 4.976 4.740 -0.001 0.000 0.245 22 N C 0.280 175.776 175.510 -0.024 0.000 1.185 22 N CA -0.502 52.535 53.050 -0.021 0.000 0.879 22 N CB 0.793 39.269 38.487 -0.018 0.000 1.157 22 N HN -0.157 nan 8.380 nan 0.000 0.503 23 G N 0.267 109.054 108.800 -0.021 0.000 2.588 23 G HA2 0.456 4.415 3.960 -0.001 0.000 0.281 23 G HA3 0.456 4.415 3.960 -0.001 0.000 0.281 23 G C -0.618 174.275 174.900 -0.011 0.000 1.236 23 G CA -0.163 44.925 45.100 -0.019 0.000 0.969 23 G HN 0.335 nan 8.290 nan 0.000 0.504 24 T N 0.331 114.880 114.554 -0.007 0.000 2.856 24 T HA 0.470 4.820 4.350 -0.001 0.000 0.283 24 T C 0.086 174.785 174.700 -0.002 0.000 1.008 24 T CA -0.268 61.830 62.100 -0.003 0.000 0.997 24 T CB 1.376 70.243 68.868 -0.001 0.000 0.992 24 T HN 0.278 nan 8.240 nan 0.000 0.454 25 L N 2.668 123.890 121.223 -0.001 0.000 2.350 25 L HA 0.705 5.045 4.340 -0.001 0.000 0.275 25 L C -0.248 176.622 176.870 -0.001 0.000 1.099 25 L CA -0.624 54.215 54.840 -0.001 0.000 0.808 25 L CB 1.017 43.074 42.059 -0.002 0.000 1.149 25 L HN 0.301 nan 8.230 nan 0.000 0.442 26 V N 2.811 122.724 119.914 -0.001 0.000 3.078 26 V HA 0.382 4.501 4.120 -0.001 0.000 0.311 26 V C -0.483 175.609 176.094 -0.003 0.000 1.138 26 V CA -0.887 61.413 62.300 -0.000 0.000 1.007 26 V CB 2.926 34.751 31.823 0.003 0.000 1.045 26 V HN 0.671 nan 8.190 nan 0.000 0.432 27 K N 1.315 121.712 120.400 -0.005 0.000 2.098 27 K HA 0.750 5.070 4.320 -0.001 0.000 0.261 27 K C -0.177 176.420 176.600 -0.006 0.000 0.987 27 K CA -0.323 55.960 56.287 -0.008 0.000 0.916 27 K CB 1.758 34.250 32.500 -0.013 0.000 1.039 27 K HN 0.942 nan 8.250 nan 0.000 0.455 28 T N -2.402 112.148 114.554 -0.007 0.000 2.626 28 T HA 0.340 4.689 4.350 -0.001 0.000 0.279 28 T C 1.130 175.826 174.700 -0.007 0.000 0.983 28 T CA -0.892 61.205 62.100 -0.005 0.000 1.059 28 T CB 0.343 69.209 68.868 -0.004 0.000 1.396 28 T HN 0.216 nan 8.240 nan 0.000 0.519 29 I N 1.583 122.149 120.570 -0.006 0.000 2.252 29 I HA -0.064 4.105 4.170 -0.001 0.000 0.245 29 I C 2.571 178.684 176.117 -0.006 0.000 1.102 29 I CA 2.211 63.507 61.300 -0.006 0.000 1.385 29 I CB -1.181 36.816 38.000 -0.004 0.000 1.064 29 I HN 0.971 nan 8.210 nan 0.000 0.414 30 T N -3.375 111.175 114.554 -0.005 0.000 3.040 30 T HA 0.187 4.536 4.350 -0.001 0.000 0.250 30 T C 0.089 174.786 174.700 -0.005 0.000 1.058 30 T CA -0.290 61.807 62.100 -0.005 0.000 0.988 30 T CB 0.107 68.973 68.868 -0.004 0.000 0.993 30 T HN 0.127 nan 8.240 nan 0.000 0.519 31 D N 0.225 120.622 120.400 -0.005 0.000 2.581 31 D HA 0.480 5.120 4.640 -0.001 0.000 0.232 31 D C -0.217 176.079 176.300 -0.007 0.000 1.143 31 D CA -0.628 53.369 54.000 -0.005 0.000 0.881 31 D CB 1.908 42.706 40.800 -0.004 0.000 1.500 31 D HN -0.090 nan 8.370 nan 0.000 0.458 32 D N -0.395 120.001 120.400 -0.007 0.000 2.392 32 D HA 0.073 4.712 4.640 -0.001 0.000 0.206 32 D C -0.631 175.664 176.300 -0.007 0.000 1.046 32 D CA 0.610 54.605 54.000 -0.009 0.000 0.865 32 D CB 0.496 41.290 40.800 -0.009 0.000 0.969 32 D HN 0.264 nan 8.370 nan 0.000 0.509 33 Q N 0.365 120.162 119.800 -0.005 0.000 2.275 33 Q HA 0.451 4.791 4.340 -0.001 0.000 0.258 33 Q C -1.532 174.466 176.000 -0.003 0.000 0.960 33 Q CA -0.404 55.396 55.803 -0.004 0.000 0.801 33 Q CB 2.899 31.634 28.738 -0.004 0.000 1.302 33 Q HN 0.146 nan 8.270 nan 0.000 0.433 34 I N 0.825 121.394 120.570 -0.002 0.000 2.582 34 I HA 0.336 4.506 4.170 -0.001 0.000 0.292 34 I C -1.083 175.034 176.117 0.000 0.000 1.066 34 I CA -0.450 60.850 61.300 -0.001 0.000 1.053 34 I CB 1.860 39.859 38.000 -0.001 0.000 1.241 34 I HN 0.559 nan 8.210 nan 0.000 0.421 35 E N 6.831 127.032 120.200 0.001 0.000 2.167 35 E HA 0.475 4.824 4.350 -0.001 0.000 0.284 35 E C -1.148 175.453 176.600 0.002 0.000 1.016 35 E CA -0.621 55.779 56.400 0.001 0.000 0.817 35 E CB 1.185 30.886 29.700 0.001 0.000 1.080 35 E HN 0.493 nan 8.360 nan 0.000 0.397 36 V N 1.519 121.434 119.914 0.002 0.000 3.093 36 V HA 0.305 4.424 4.120 -0.001 0.000 0.320 36 V C 1.145 177.238 176.094 -0.001 0.000 1.093 36 V CA -0.692 61.611 62.300 0.005 0.000 1.016 36 V CB 1.306 33.135 31.823 0.009 0.000 1.096 36 V HN 0.685 nan 8.190 nan 0.000 0.452 37 T N 1.438 115.993 114.554 0.002 0.000 2.929 37 T HA 0.012 4.361 4.350 -0.001 0.000 0.271 37 T C 0.547 175.236 174.700 -0.018 0.000 1.085 37 T CA 2.131 64.213 62.100 -0.029 0.000 1.125 37 T CB -0.691 68.171 68.868 -0.009 0.000 0.874 37 T HN 0.933 nan 8.240 nan 0.000 0.494 38 N N -1.177 117.526 118.700 0.005 0.000 3.340 38 N HA 0.496 5.235 4.740 -0.001 0.000 0.234 38 N C -1.970 173.549 175.510 0.014 0.000 1.196 38 N CA 0.019 53.075 53.050 0.009 0.000 0.958 38 N CB 0.875 39.375 38.487 0.020 0.000 1.608 38 N HN 0.120 nan 8.380 nan 0.000 0.515 39 A N 0.508 123.335 122.820 0.013 0.000 2.602 39 A HA 0.843 5.163 4.320 -0.001 0.000 0.290 39 A C -1.281 176.313 177.584 0.016 0.000 1.114 39 A CA -0.527 51.519 52.037 0.015 0.000 0.683 39 A CB 1.197 20.205 19.000 0.012 0.000 1.281 39 A HN 0.506 nan 8.150 nan 0.000 0.416 40 T N 0.757 115.322 114.554 0.019 0.000 2.887 40 T HA 0.574 4.923 4.350 -0.001 0.000 0.288 40 T C -0.655 174.060 174.700 0.025 0.000 1.021 40 T CA -0.366 61.746 62.100 0.020 0.000 1.000 40 T CB 1.640 70.520 68.868 0.019 0.000 1.034 40 T HN 0.697 nan 8.240 nan 0.000 0.467 41 E N 1.429 121.644 120.200 0.026 0.000 2.259 41 E HA 0.296 4.645 4.350 -0.001 0.000 0.281 41 E C -0.053 176.575 176.600 0.047 0.000 1.027 41 E CA -0.335 56.085 56.400 0.033 0.000 0.838 41 E CB 0.435 30.152 29.700 0.028 0.000 1.066 41 E HN 0.559 nan 8.360 nan 0.000 0.401 42 L N 3.293 124.562 121.223 0.076 0.000 2.693 42 L HA 0.276 4.615 4.340 -0.001 0.000 0.235 42 L C -0.321 176.646 176.870 0.161 0.000 1.127 42 L CA -0.156 54.756 54.840 0.119 0.000 0.914 42 L CB 0.656 42.837 42.059 0.202 0.000 1.193 42 L HN 0.289 nan 8.230 nan 0.000 0.502 43 V N 0.811 120.793 119.914 0.112 0.000 2.334 43 V HA 0.207 4.326 4.120 -0.001 0.000 0.281 43 V C -0.026 176.107 176.094 0.065 0.000 1.016 43 V CA -0.588 61.775 62.300 0.104 0.000 0.832 43 V CB 1.481 33.335 31.823 0.051 0.000 0.999 43 V HN 0.140 nan 8.190 nan 0.000 0.439 44 Q N 3.811 123.652 119.800 0.067 0.000 2.286 44 Q HA 0.228 4.568 4.340 -0.001 0.000 0.267 44 Q C 0.535 176.568 176.000 0.054 0.000 1.028 44 Q CA 0.410 56.245 55.803 0.053 0.000 0.901 44 Q CB 1.059 29.828 28.738 0.052 0.000 1.183 44 Q HN 0.855 nan 8.270 nan 0.000 0.392 45 S N 1.356 117.083 115.700 0.045 0.000 2.902 45 S HA 0.466 4.936 4.470 -0.001 0.000 0.250 45 S C -0.786 173.841 174.600 0.044 0.000 1.046 45 S CA -0.116 58.111 58.200 0.046 0.000 1.069 45 S CB -0.222 62.997 63.200 0.032 0.000 0.967 45 S HN 0.529 nan 8.310 nan 0.000 0.530 46 S N 0.029 115.756 115.700 0.045 0.000 2.537 46 S HA 0.755 5.224 4.470 -0.001 0.000 0.271 46 S C -0.807 173.817 174.600 0.040 0.000 1.148 46 S CA -0.629 57.595 58.200 0.039 0.000 0.868 46 S CB 1.523 64.741 63.200 0.031 0.000 1.115 46 S HN 0.242 nan 8.310 nan 0.000 0.461 47 S N 0.298 116.021 115.700 0.038 0.000 2.664 47 S HA 0.631 5.100 4.470 -0.001 0.000 0.304 47 S C 1.437 176.055 174.600 0.031 0.000 1.099 47 S CA 0.092 58.314 58.200 0.038 0.000 1.003 47 S CB 1.275 64.498 63.200 0.039 0.000 1.092 47 S HN 1.184 nan 8.310 nan 0.000 0.525 48 T N 0.309 114.881 114.554 0.030 0.000 2.867 48 T HA 0.185 4.535 4.350 -0.001 0.000 0.268 48 T C 1.489 176.203 174.700 0.023 0.000 1.057 48 T CA 1.383 63.498 62.100 0.025 0.000 1.136 48 T CB -0.856 68.028 68.868 0.026 0.000 0.874 48 T HN 1.850 nan 8.240 nan 0.000 0.466 49 G N 0.748 109.563 108.800 0.024 0.000 2.157 49 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.239 49 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.239 49 G C -0.120 174.791 174.900 0.019 0.000 0.982 49 G CA 0.138 45.250 45.100 0.021 0.000 0.650 49 G HN 0.751 nan 8.290 nan 0.000 0.527 50 K N -0.281 120.132 120.400 0.021 0.000 2.468 50 K HA 0.605 4.925 4.320 -0.001 0.000 0.252 50 K C -0.264 176.351 176.600 0.025 0.000 0.932 50 K CA -0.959 55.340 56.287 0.019 0.000 0.794 50 K CB 2.149 34.660 32.500 0.017 0.000 1.241 50 K HN 0.120 nan 8.250 nan 0.000 0.428 51 I N 3.044 123.627 120.570 0.021 0.000 2.347 51 I HA 0.064 4.233 4.170 -0.001 0.000 0.294 51 I C 0.013 176.150 176.117 0.033 0.000 1.090 51 I CA -0.514 60.804 61.300 0.029 0.000 1.314 51 I CB 0.379 38.388 38.000 0.015 0.000 1.423 51 I HN 0.548 nan 8.210 nan 0.000 0.503 52 c N 5.861 124.489 118.600 0.046 0.000 2.653 52 c HA -0.007 4.562 4.570 -0.001 0.000 0.421 52 c C 1.627 175.747 174.090 0.050 0.000 1.334 52 c CA -0.588 55.767 56.329 0.043 0.000 1.885 52 c CB -0.483 42.054 42.510 0.045 0.000 2.645 52 c HN 0.792 nan 8.230 nan 0.000 0.601 53 N N 2.521 121.241 118.700 0.034 0.000 2.375 53 N HA 0.003 4.743 4.740 -0.001 0.000 0.220 53 N C -0.350 175.180 175.510 0.032 0.000 1.170 53 N CA 0.268 53.339 53.050 0.035 0.000 0.833 53 N CB -0.305 38.195 38.487 0.021 0.000 1.069 53 N HN 0.721 nan 8.380 nan 0.000 0.479 54 N N 0.011 118.727 118.700 0.027 0.000 2.431 54 N HA 0.164 4.904 4.740 -0.001 0.000 0.275 54 N C -2.759 172.718 175.510 -0.056 0.000 1.091 54 N CA -0.880 52.163 53.050 -0.011 0.000 0.922 54 N CB 2.864 41.345 38.487 -0.011 0.000 1.666 54 N HN -0.118 nan 8.380 nan 0.000 0.484 55 P HA 0.065 nan 4.420 nan 0.000 0.249 55 P C -0.414 176.764 177.300 -0.204 0.000 1.229 55 P CA 0.498 63.479 63.100 -0.197 0.000 0.788 55 P CB 0.288 31.851 31.700 -0.229 0.000 1.072 56 H N 0.577 119.701 119.070 0.090 0.000 2.481 56 H HA 0.264 4.819 4.556 -0.001 0.000 0.339 56 H C 0.351 175.724 175.328 0.074 0.000 1.131 56 H CA -0.480 55.638 56.048 0.116 0.000 1.301 56 H CB 1.205 31.092 29.762 0.208 0.000 1.476 56 H HN -0.055 nan 8.280 nan 0.000 0.529 57 R N 2.898 123.509 120.500 0.186 0.000 2.351 57 R HA 0.088 4.428 4.340 -0.001 0.000 0.321 57 R C -0.263 176.110 176.300 0.121 0.000 1.182 57 R CA -0.528 55.648 56.100 0.126 0.000 1.011 57 R CB -0.427 29.942 30.300 0.114 0.000 1.048 57 R HN 0.348 nan 8.270 nan 0.000 0.490 58 I N 4.872 125.488 120.570 0.078 0.000 2.575 58 I HA 0.079 4.249 4.170 -0.001 0.000 0.285 58 I C 0.034 176.153 176.117 0.002 0.000 1.085 58 I CA -0.508 60.804 61.300 0.020 0.000 1.403 58 I CB 0.854 38.853 38.000 -0.001 0.000 1.409 58 I HN 0.463 nan 8.210 nan 0.000 0.557 59 L N 6.239 127.413 121.223 -0.081 0.000 2.376 59 L HA 0.450 4.790 4.340 -0.001 0.000 0.275 59 L C -0.578 176.064 176.870 -0.379 0.000 0.987 59 L CA -0.301 54.448 54.840 -0.151 0.000 0.828 59 L CB 1.358 43.360 42.059 -0.095 0.000 1.249 59 L HN 0.461 nan 8.230 nan 0.000 0.409 60 D N 3.002 123.261 120.400 -0.235 0.000 2.277 60 D HA 0.301 4.941 4.640 -0.001 0.000 0.249 60 D C 0.986 177.120 176.300 -0.278 0.000 1.134 60 D CA 0.297 54.150 54.000 -0.245 0.000 0.863 60 D CB 2.123 42.862 40.800 -0.101 0.000 1.143 60 D HN 0.769 nan 8.370 nan 0.000 0.458 61 G N 3.650 112.156 108.800 -0.489 0.000 2.572 61 G HA2 0.002 3.961 3.960 -0.001 0.000 0.216 61 G HA3 0.002 3.961 3.960 -0.001 0.000 0.216 61 G C 1.442 176.355 174.900 0.023 0.000 1.133 61 G CA 0.461 45.277 45.100 -0.473 0.000 0.791 61 G HN 0.753 nan 8.290 nan 0.000 0.538 62 I N 0.619 121.206 120.570 0.027 0.000 4.906 62 I HA -0.387 3.782 4.170 -0.001 0.000 0.038 62 I C 0.927 177.099 176.117 0.090 0.000 0.635 62 I CA 2.171 63.519 61.300 0.081 0.000 0.215 62 I CB -0.653 37.426 38.000 0.130 0.000 0.324 62 I HN 0.417 nan 8.210 nan 0.000 0.150 63 D N 1.500 121.979 120.400 0.131 0.000 2.615 63 D HA 0.336 4.976 4.640 -0.001 0.000 0.236 63 D C -0.676 175.631 176.300 0.012 0.000 1.233 63 D CA -0.134 53.925 54.000 0.098 0.000 0.829 63 D CB 0.003 40.913 40.800 0.183 0.000 1.024 63 D HN 0.306 nan 8.370 nan 0.000 0.490 64 c N 1.228 119.817 118.600 -0.017 0.000 2.345 64 c HA 0.701 5.271 4.570 -0.001 0.000 0.323 64 c C 0.784 174.801 174.090 -0.122 0.000 1.276 64 c CA -0.748 55.491 56.329 -0.150 0.000 1.543 64 c CB 0.716 43.092 42.510 -0.223 0.000 2.211 64 c HN 0.510 nan 8.230 nan 0.000 0.493 65 T N 0.719 115.208 114.554 -0.107 0.000 2.788 65 T HA 0.231 4.581 4.350 -0.001 0.000 0.287 65 T C 1.076 175.587 174.700 -0.315 0.000 1.007 65 T CA -0.463 61.568 62.100 -0.115 0.000 1.005 65 T CB 0.470 69.315 68.868 -0.039 0.000 1.012 65 T HN 0.501 nan 8.240 nan 0.000 0.530 66 L N 0.938 121.797 121.223 -0.607 0.000 2.046 66 L HA 0.017 4.356 4.340 -0.001 0.000 0.208 66 L C 2.259 178.783 176.870 -0.577 0.000 1.077 66 L CA 1.501 55.744 54.840 -0.994 0.000 0.747 66 L CB -0.934 40.332 42.059 -1.321 0.000 0.896 66 L HN 0.723 nan 8.230 nan 0.000 0.432 67 I N -0.007 120.320 120.570 -0.405 0.000 2.179 67 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 67 I C 2.197 178.171 176.117 -0.238 0.000 1.088 67 I CA 1.340 62.446 61.300 -0.323 0.000 1.357 67 I CB -1.471 36.391 38.000 -0.231 0.000 1.051 67 I HN 0.337 nan 8.210 nan 0.000 0.409 68 D N 1.112 121.431 120.400 -0.135 0.000 2.123 68 D HA -0.140 4.499 4.640 -0.001 0.000 0.196 68 D C 2.259 178.476 176.300 -0.138 0.000 0.992 68 D CA 1.607 55.549 54.000 -0.096 0.000 0.833 68 D CB -0.006 40.762 40.800 -0.054 0.000 0.954 68 D HN 0.317 nan 8.370 nan 0.000 0.455 69 A N 0.813 123.506 122.820 -0.211 0.000 1.902 69 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 69 A C 2.224 179.758 177.584 -0.083 0.000 1.181 69 A CA 1.130 53.076 52.037 -0.151 0.000 0.623 69 A CB -0.716 18.091 19.000 -0.322 0.000 0.818 69 A HN 0.261 nan 8.150 nan 0.000 0.443 70 L N -0.273 120.836 121.223 -0.190 0.000 1.994 70 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 70 L C 2.326 179.150 176.870 -0.077 0.000 1.071 70 L CA 1.769 56.496 54.840 -0.189 0.000 0.745 70 L CB -0.393 41.421 42.059 -0.408 0.000 0.892 70 L HN 0.390 nan 8.230 nan 0.000 0.431 71 L N -0.235 120.869 121.223 -0.198 0.000 2.083 71 L HA -0.015 4.325 4.340 -0.001 0.000 0.209 71 L C 1.397 178.244 176.870 -0.038 0.000 1.083 71 L CA 0.990 55.675 54.840 -0.257 0.000 0.752 71 L CB -0.887 40.765 42.059 -0.679 0.000 0.899 71 L HN 0.677 nan 8.230 nan 0.000 0.433 72 G N 0.536 109.358 108.800 0.037 0.000 2.309 72 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.183 72 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.183 72 G C -0.105 174.870 174.900 0.125 0.000 1.063 72 G CA -0.090 45.056 45.100 0.077 0.000 0.768 72 G HN 0.328 nan 8.290 nan 0.000 0.490 73 D N 0.264 120.744 120.400 0.134 0.000 2.525 73 D HA 0.121 4.761 4.640 -0.001 0.000 0.235 73 D C -0.084 176.213 176.300 -0.005 0.000 1.137 73 D CA -0.824 53.200 54.000 0.041 0.000 0.868 73 D CB 1.098 41.922 40.800 0.041 0.000 1.180 73 D HN 0.156 nan 8.370 nan 0.000 0.465 74 P HA -0.214 nan 4.420 nan 0.000 0.215 74 P C 1.263 178.607 177.300 0.075 0.000 1.163 74 P CA 1.733 64.857 63.100 0.040 0.000 0.894 74 P CB -0.249 31.481 31.700 0.050 0.000 0.791 75 H N -1.659 117.429 119.070 0.030 0.000 2.545 75 H HA 0.035 4.590 4.556 -0.001 0.000 0.282 75 H C 0.457 175.811 175.328 0.043 0.000 1.020 75 H CA 0.935 57.006 56.048 0.037 0.000 1.243 75 H CB -0.848 28.943 29.762 0.048 0.000 1.377 75 H HN 0.137 nan 8.280 nan 0.000 0.581 76 c N 1.401 119.837 118.600 -0.273 0.000 2.780 76 c HA 0.138 4.707 4.570 -0.001 0.000 0.287 76 c C 1.620 175.764 174.090 0.090 0.000 1.288 76 c CA -0.539 55.734 56.329 -0.093 0.000 1.713 76 c CB -0.369 42.052 42.510 -0.148 0.000 1.955 76 c HN 0.489 nan 8.230 nan 0.000 0.613 77 D N 1.424 121.836 120.400 0.021 0.000 2.351 77 D HA -0.084 4.555 4.640 -0.001 0.000 0.216 77 D C 1.980 178.274 176.300 -0.011 0.000 0.968 77 D CA 0.905 54.921 54.000 0.027 0.000 0.899 77 D CB 0.216 41.025 40.800 0.014 0.000 0.907 77 D HN 0.338 nan 8.370 nan 0.000 0.514 78 V N 0.376 120.223 119.914 -0.111 0.000 2.469 78 V HA -0.233 3.886 4.120 -0.001 0.000 0.251 78 V C 1.738 177.647 176.094 -0.309 0.000 1.064 78 V CA 1.227 63.357 62.300 -0.284 0.000 1.066 78 V CB -0.688 30.810 31.823 -0.542 0.000 0.667 78 V HN 0.126 nan 8.190 nan 0.000 0.461 79 F N -0.109 119.850 119.950 0.014 0.000 2.804 79 F HA 0.158 4.685 4.527 -0.001 0.000 0.303 79 F C 1.375 177.231 175.800 0.094 0.000 1.154 79 F CA -0.222 57.814 58.000 0.061 0.000 1.401 79 F CB -0.677 38.369 39.000 0.077 0.000 1.106 79 F HN 0.212 nan 8.300 nan 0.000 0.568 80 Q N 1.013 120.919 119.800 0.175 0.000 2.300 80 Q HA -0.041 4.299 4.340 -0.001 0.000 0.280 80 Q C 0.343 176.437 176.000 0.157 0.000 1.033 80 Q CA 0.137 56.031 55.803 0.151 0.000 0.903 80 Q CB 0.148 28.931 28.738 0.075 0.000 1.195 80 Q HN 0.228 nan 8.270 nan 0.000 0.386 81 N N 0.711 119.525 118.700 0.189 0.000 2.741 81 N HA -0.160 4.579 4.740 -0.001 0.000 0.251 81 N C -0.552 175.066 175.510 0.181 0.000 1.112 81 N CA 0.988 54.136 53.050 0.164 0.000 0.750 81 N CB -0.493 38.051 38.487 0.095 0.000 1.119 81 N HN 0.545 nan 8.380 nan 0.000 0.561 82 E N -0.190 120.174 120.200 0.273 0.000 2.397 82 E HA 0.442 4.792 4.350 -0.001 0.000 0.254 82 E C 0.170 176.968 176.600 0.330 0.000 1.231 82 E CA 0.355 56.943 56.400 0.313 0.000 0.954 82 E CB 0.748 30.713 29.700 0.441 0.000 1.024 82 E HN 0.135 nan 8.360 nan 0.000 0.481 83 T N 0.832 115.577 114.554 0.318 0.000 3.041 83 T HA 0.514 4.863 4.350 -0.001 0.000 0.321 83 T C -1.843 172.989 174.700 0.220 0.000 1.184 83 T CA -0.675 61.477 62.100 0.086 0.000 1.050 83 T CB 0.274 69.140 68.868 -0.004 0.000 1.159 83 T HN 0.469 nan 8.240 nan 0.000 0.469 84 W N 2.939 124.284 121.300 0.075 0.000 3.118 84 W HA 0.723 5.383 4.660 -0.001 0.000 0.328 84 W C -0.249 176.294 176.519 0.039 0.000 1.239 84 W CA -0.838 56.541 57.345 0.057 0.000 1.176 84 W CB 0.532 30.042 29.460 0.084 0.000 1.433 84 W HN 0.336 nan 8.180 nan 0.000 0.562 85 D N 0.505 121.021 120.400 0.192 0.000 2.269 85 D HA 0.070 4.710 4.640 -0.001 0.000 0.220 85 D C -0.367 175.994 176.300 0.101 0.000 0.962 85 D CA 0.984 55.065 54.000 0.134 0.000 0.884 85 D CB 0.488 41.399 40.800 0.185 0.000 1.023 85 D HN 0.216 nan 8.370 nan 0.000 0.484 86 L N 0.664 121.916 121.223 0.047 0.000 2.376 86 L HA 0.373 4.713 4.340 -0.001 0.000 0.275 86 L C -1.417 175.453 176.870 -0.001 0.000 0.987 86 L CA -0.788 53.959 54.840 -0.154 0.000 0.828 86 L CB 1.537 43.307 42.059 -0.483 0.000 1.249 86 L HN -0.208 nan 8.230 nan 0.000 0.409 87 F N 5.590 125.358 119.950 -0.302 0.000 2.411 87 F HA 0.600 5.126 4.527 -0.001 0.000 0.350 87 F C -0.462 175.134 175.800 -0.340 0.000 1.114 87 F CA -0.448 57.222 58.000 -0.549 0.000 1.135 87 F CB 1.110 39.425 39.000 -1.141 0.000 1.120 87 F HN 0.231 nan 8.300 nan 0.000 0.495 88 V N 6.275 125.990 119.914 -0.331 0.000 2.350 88 V HA 0.215 4.334 4.120 -0.001 0.000 0.276 88 V C -0.261 175.763 176.094 -0.118 0.000 1.028 88 V CA -0.708 61.496 62.300 -0.159 0.000 0.860 88 V CB 1.156 32.883 31.823 -0.159 0.000 0.990 88 V HN 0.697 nan 8.190 nan 0.000 0.453 89 E N 4.833 125.052 120.200 0.031 0.000 2.227 89 E HA 0.446 4.796 4.350 -0.001 0.000 0.282 89 E C -0.544 176.058 176.600 0.003 0.000 1.015 89 E CA -0.830 55.601 56.400 0.052 0.000 0.823 89 E CB 1.340 31.074 29.700 0.056 0.000 1.081 89 E HN 0.434 nan 8.360 nan 0.000 0.396 90 R N 0.990 121.492 120.500 0.003 0.000 2.486 90 R HA 0.137 4.477 4.340 -0.001 0.000 0.286 90 R C 1.109 177.424 176.300 0.025 0.000 0.999 90 R CA -0.312 55.794 56.100 0.010 0.000 0.993 90 R CB 1.077 31.388 30.300 0.017 0.000 1.084 90 R HN 0.653 nan 8.270 nan 0.000 0.487 91 S N 1.126 116.840 115.700 0.023 0.000 2.419 91 S HA -0.192 4.277 4.470 -0.001 0.000 0.233 91 S C 1.129 175.756 174.600 0.046 0.000 1.016 91 S CA 1.123 59.338 58.200 0.025 0.000 0.974 91 S CB -0.127 63.083 63.200 0.017 0.000 0.786 91 S HN 0.607 nan 8.310 nan 0.000 0.492 92 K N 2.055 122.493 120.400 0.064 0.000 2.404 92 K HA 0.553 4.873 4.320 -0.001 0.000 0.194 92 K C 0.526 177.234 176.600 0.180 0.000 1.023 92 K CA 0.345 56.694 56.287 0.104 0.000 1.094 92 K CB -0.495 32.060 32.500 0.093 0.000 0.841 92 K HN 0.339 nan 8.250 nan 0.000 0.523 93 A N 1.368 124.267 122.820 0.131 0.000 2.483 93 A HA 0.420 4.739 4.320 -0.001 0.000 0.238 93 A C -0.239 177.448 177.584 0.173 0.000 1.070 93 A CA -0.242 51.862 52.037 0.112 0.000 0.770 93 A CB -0.426 18.596 19.000 0.037 0.000 1.008 93 A HN 0.496 nan 8.150 nan 0.000 0.497 94 F N -0.476 119.547 119.950 0.120 0.000 2.629 94 F HA 0.789 5.315 4.527 -0.001 0.000 0.316 94 F C -0.106 175.807 175.800 0.189 0.000 1.081 94 F CA -0.905 57.144 58.000 0.082 0.000 0.954 94 F CB 1.209 40.206 39.000 -0.005 0.000 1.337 94 F HN 0.379 nan 8.300 nan 0.000 0.474 95 S N 0.700 116.561 115.700 0.270 0.000 2.593 95 S HA 0.467 4.936 4.470 -0.001 0.000 0.297 95 S C -0.778 174.026 174.600 0.340 0.000 1.112 95 S CA -0.878 57.483 58.200 0.268 0.000 1.043 95 S CB 1.374 64.741 63.200 0.278 0.000 1.054 95 S HN 0.855 nan 8.310 nan 0.000 0.516 96 N N -0.126 118.753 118.700 0.298 0.000 2.635 96 N HA 0.272 5.011 4.740 -0.001 0.000 0.252 96 N C -1.104 174.485 175.510 0.132 0.000 1.589 96 N CA -0.062 53.133 53.050 0.242 0.000 0.828 96 N CB 0.490 39.184 38.487 0.345 0.000 1.403 96 N HN 0.618 nan 8.380 nan 0.000 0.518 97 c N -0.093 118.551 118.600 0.073 0.000 3.221 97 c HA 0.473 5.042 4.570 -0.001 0.000 0.371 97 c C -0.872 173.201 174.090 -0.028 0.000 2.951 97 c CA -0.405 55.864 56.329 -0.100 0.000 1.273 97 c CB 0.195 42.451 42.510 -0.423 0.000 3.371 97 c HN 0.440 nan 8.230 nan 0.000 0.457 98 Y N 3.444 123.597 120.300 -0.244 0.000 2.511 98 Y HA 0.298 4.848 4.550 -0.001 0.000 0.332 98 Y C -1.661 174.379 175.900 0.234 0.000 1.177 98 Y CA -0.595 57.528 58.100 0.038 0.000 1.422 98 Y CB 0.669 39.187 38.460 0.096 0.000 1.271 98 Y HN 0.434 nan 8.280 nan 0.000 0.550 99 P HA -0.008 nan 4.420 nan 0.000 0.267 99 P C -1.680 175.869 177.300 0.415 0.000 1.209 99 P CA 0.659 63.869 63.100 0.183 0.000 0.763 99 P CB 0.023 31.694 31.700 -0.049 0.000 0.816 100 Y N 0.930 121.334 120.300 0.174 0.000 2.581 100 Y HA 0.684 5.234 4.550 -0.001 0.000 0.345 100 Y C -0.862 175.065 175.900 0.045 0.000 1.036 100 Y CA -1.484 56.693 58.100 0.129 0.000 1.042 100 Y CB 1.572 40.075 38.460 0.072 0.000 1.289 100 Y HN 0.323 nan 8.280 nan 0.000 0.471 101 D N 0.674 121.073 120.400 -0.002 0.000 2.527 101 D HA 0.517 5.156 4.640 -0.001 0.000 0.233 101 D C -1.519 174.786 176.300 0.010 0.000 1.063 101 D CA -0.793 53.126 54.000 -0.135 0.000 0.880 101 D CB 2.698 43.430 40.800 -0.113 0.000 1.457 101 D HN 0.503 nan 8.370 nan 0.000 0.475 102 V N 1.411 121.333 119.914 0.013 0.000 2.304 102 V HA 0.304 4.424 4.120 -0.001 0.000 0.278 102 V C -2.414 173.649 176.094 -0.051 0.000 1.018 102 V CA -1.512 60.790 62.300 0.003 0.000 0.814 102 V CB 1.038 32.950 31.823 0.148 0.000 1.021 102 V HN 0.459 nan 8.190 nan 0.000 0.440 103 P HA 0.172 nan 4.420 nan 0.000 0.267 103 P C 0.177 177.441 177.300 -0.060 0.000 1.209 103 P CA 0.366 63.395 63.100 -0.118 0.000 0.763 103 P CB 0.250 31.849 31.700 -0.169 0.000 0.816 104 D N 2.051 122.460 120.400 0.016 0.000 2.699 104 D HA -0.268 4.372 4.640 -0.001 0.000 0.239 104 D C 0.366 176.713 176.300 0.078 0.000 1.136 104 D CA 0.466 54.506 54.000 0.066 0.000 0.668 104 D CB -1.464 39.395 40.800 0.099 0.000 1.060 104 D HN 0.445 nan 8.370 nan 0.000 0.429 105 Y N 0.204 120.472 120.300 -0.054 0.000 2.151 105 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 105 Y C 2.192 178.040 175.900 -0.086 0.000 1.166 105 Y CA 2.928 60.981 58.100 -0.077 0.000 1.163 105 Y CB -0.499 37.907 38.460 -0.090 0.000 0.974 105 Y HN 0.270 nan 8.280 nan 0.000 0.511 106 A N -1.184 121.711 122.820 0.126 0.000 1.930 106 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 106 A C 2.401 179.942 177.584 -0.072 0.000 1.175 106 A CA 1.806 53.870 52.037 0.044 0.000 0.627 106 A CB -0.982 18.060 19.000 0.070 0.000 0.815 106 A HN 0.477 nan 8.150 nan 0.000 0.443 107 S N -0.456 115.215 115.700 -0.048 0.000 2.406 107 S HA 0.012 4.481 4.470 -0.001 0.000 0.228 107 S C 1.808 176.240 174.600 -0.280 0.000 1.020 107 S CA 0.807 58.954 58.200 -0.088 0.000 0.965 107 S CB -0.297 62.936 63.200 0.055 0.000 0.798 107 S HN 0.516 nan 8.310 nan 0.000 0.488 108 L N 1.213 122.220 121.223 -0.360 0.000 2.027 108 L HA -0.071 4.269 4.340 -0.001 0.000 0.206 108 L C 2.722 179.273 176.870 -0.532 0.000 1.074 108 L CA 1.304 55.792 54.840 -0.586 0.000 0.745 108 L CB -0.347 41.394 42.059 -0.530 0.000 0.898 108 L HN 0.278 nan 8.230 nan 0.000 0.433 109 R N -0.941 119.239 120.500 -0.533 0.000 2.105 109 R HA -0.203 4.137 4.340 -0.001 0.000 0.239 109 R C 2.482 178.591 176.300 -0.317 0.000 1.135 109 R CA 1.834 57.654 56.100 -0.466 0.000 0.967 109 R CB -0.114 29.930 30.300 -0.427 0.000 0.861 109 R HN 0.229 nan 8.270 nan 0.000 0.442 110 S N 0.172 115.719 115.700 -0.256 0.000 2.345 110 S HA -0.026 4.443 4.470 -0.001 0.000 0.219 110 S C 1.952 176.435 174.600 -0.195 0.000 1.031 110 S CA 0.945 59.039 58.200 -0.177 0.000 0.984 110 S CB -0.167 62.957 63.200 -0.126 0.000 0.874 110 S HN 0.338 nan 8.310 nan 0.000 0.451 111 L N 1.982 123.029 121.223 -0.293 0.000 2.012 111 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 111 L C 2.628 179.358 176.870 -0.235 0.000 1.073 111 L CA 1.756 56.415 54.840 -0.301 0.000 0.748 111 L CB -1.309 40.449 42.059 -0.502 0.000 0.891 111 L HN 0.408 nan 8.230 nan 0.000 0.431 112 V N -2.537 117.215 119.914 -0.270 0.000 2.488 112 V HA -0.001 4.119 4.120 -0.001 0.000 0.246 112 V C 2.683 178.806 176.094 0.049 0.000 1.046 112 V CA 1.218 63.425 62.300 -0.155 0.000 1.053 112 V CB -0.986 30.686 31.823 -0.252 0.000 0.679 112 V HN 0.275 nan 8.190 nan 0.000 0.458 113 A N 1.054 123.870 122.820 -0.007 0.000 1.940 113 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 113 A C 2.396 180.116 177.584 0.226 0.000 1.176 113 A CA 2.479 54.610 52.037 0.157 0.000 0.631 113 A CB -0.901 18.084 19.000 -0.025 0.000 0.814 113 A HN 0.642 nan 8.150 nan 0.000 0.446 114 S N -0.773 114.962 115.700 0.058 0.000 2.446 114 S HA -0.058 4.412 4.470 -0.001 0.000 0.225 114 S C 2.138 176.718 174.600 -0.033 0.000 1.016 114 S CA 0.962 59.179 58.200 0.029 0.000 0.943 114 S CB -0.185 63.011 63.200 -0.007 0.000 0.786 114 S HN 0.657 nan 8.310 nan 0.000 0.508 115 S N 0.849 116.510 115.700 -0.064 0.000 2.382 115 S HA 0.012 4.482 4.470 -0.001 0.000 0.228 115 S C 1.804 176.240 174.600 -0.274 0.000 1.027 115 S CA 1.629 59.754 58.200 -0.125 0.000 0.991 115 S CB -0.712 62.426 63.200 -0.103 0.000 0.823 115 S HN 0.839 nan 8.310 nan 0.000 0.469 116 G N -0.373 108.143 108.800 -0.475 0.000 2.179 116 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.260 116 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.260 116 G C 0.334 174.351 174.900 -1.471 0.000 0.977 116 G CA 0.794 45.171 45.100 -1.204 0.000 0.641 116 G HN 0.928 nan 8.290 nan 0.000 0.533 117 T N -0.962 113.109 114.554 -0.806 0.000 2.909 117 T HA 0.622 4.971 4.350 -0.001 0.000 0.299 117 T C -0.132 174.550 174.700 -0.030 0.000 1.073 117 T CA -0.494 61.351 62.100 -0.424 0.000 0.999 117 T CB 1.357 70.100 68.868 -0.209 0.000 1.098 117 T HN 0.383 nan 8.240 nan 0.000 0.477 118 L N 2.814 124.164 121.223 0.212 0.000 2.857 118 L HA 0.460 4.800 4.340 -0.001 0.000 0.249 118 L C 0.593 177.700 176.870 0.394 0.000 1.172 118 L CA 0.212 55.303 54.840 0.418 0.000 0.980 118 L CB -0.225 42.120 42.059 0.476 0.000 1.299 118 L HN 0.725 nan 8.230 nan 0.000 0.535 119 E N 0.259 120.585 120.200 0.210 0.000 2.606 119 E HA -0.058 4.292 4.350 -0.001 0.000 0.248 119 E C -0.810 175.814 176.600 0.040 0.000 1.005 119 E CA 0.492 56.949 56.400 0.095 0.000 0.946 119 E CB 0.257 29.955 29.700 -0.003 0.000 0.928 119 E HN 0.076 nan 8.360 nan 0.000 0.494 120 F N 4.152 123.969 119.950 -0.222 0.000 2.469 120 F HA 0.492 5.018 4.527 -0.001 0.000 0.332 120 F C -0.685 174.866 175.800 -0.415 0.000 1.103 120 F CA -0.814 56.890 58.000 -0.492 0.000 0.979 120 F CB 0.833 39.503 39.000 -0.549 0.000 1.137 120 F HN 0.264 nan 8.300 nan 0.000 0.463 121 I N 4.600 124.491 120.570 -1.130 0.000 2.418 121 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 121 I C -0.453 175.151 176.117 -0.856 0.000 1.008 121 I CA -0.527 60.262 61.300 -0.852 0.000 1.104 121 I CB 2.092 39.434 38.000 -1.097 0.000 1.264 121 I HN 0.522 nan 8.210 nan 0.000 0.438 122 T N 5.753 120.150 114.554 -0.263 0.000 2.884 122 T HA 0.242 4.592 4.350 -0.001 0.000 0.298 122 T C -0.157 174.544 174.700 0.001 0.000 0.998 122 T CA -0.289 61.809 62.100 -0.002 0.000 1.124 122 T CB 0.624 69.591 68.868 0.166 0.000 0.931 122 T HN 0.481 nan 8.240 nan 0.000 0.531 123 E N 0.759 121.045 120.200 0.142 0.000 2.244 123 E HA 0.476 4.826 4.350 -0.001 0.000 0.266 123 E C 0.205 176.861 176.600 0.094 0.000 0.914 123 E CA -0.959 55.493 56.400 0.087 0.000 0.794 123 E CB 1.569 31.310 29.700 0.069 0.000 1.210 123 E HN 0.704 nan 8.360 nan 0.000 0.414 124 G N 2.526 111.292 108.800 -0.057 0.000 2.865 124 G HA2 0.216 4.176 3.960 -0.001 0.000 0.292 124 G HA3 0.216 4.176 3.960 -0.001 0.000 0.292 124 G C -0.674 174.124 174.900 -0.170 0.000 0.800 124 G CA -0.173 44.901 45.100 -0.043 0.000 1.838 124 G HN 0.220 nan 8.290 nan 0.000 0.535 125 F N 1.013 120.910 119.950 -0.089 0.000 2.396 125 F HA 0.336 4.863 4.527 -0.001 0.000 0.343 125 F C 1.046 176.533 175.800 -0.521 0.000 1.104 125 F CA -0.072 57.710 58.000 -0.364 0.000 1.161 125 F CB 1.866 40.619 39.000 -0.411 0.000 1.146 125 F HN 0.062 nan 8.300 nan 0.000 0.522 126 T N 3.127 117.409 114.554 -0.452 0.000 2.788 126 T HA 0.177 4.527 4.350 -0.001 0.000 0.296 126 T C -0.950 173.490 174.700 -0.434 0.000 1.009 126 T CA -0.460 61.444 62.100 -0.326 0.000 0.949 126 T CB -0.009 68.751 68.868 -0.179 0.000 0.946 126 T HN 0.391 nan 8.240 nan 0.000 0.453 127 W N 3.120 124.456 121.300 0.060 0.000 2.360 127 W HA 0.301 4.961 4.660 -0.001 0.000 0.344 127 W C 0.340 176.843 176.519 -0.027 0.000 1.025 127 W CA -0.856 56.495 57.345 0.011 0.000 1.480 127 W CB 0.125 29.586 29.460 0.002 0.000 1.350 127 W HN 0.400 nan 8.180 nan 0.000 0.382 128 T N 2.496 117.107 114.554 0.096 0.000 2.737 128 T HA 0.409 4.759 4.350 -0.001 0.000 0.296 128 T C 1.025 175.734 174.700 0.015 0.000 0.922 128 T CA 0.613 62.736 62.100 0.039 0.000 1.079 128 T CB 0.802 69.672 68.868 0.002 0.000 0.892 128 T HN 0.821 nan 8.240 nan 0.000 0.514 129 G N 2.187 110.986 108.800 -0.002 0.000 2.163 129 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.213 129 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.213 129 G C 0.060 174.905 174.900 -0.092 0.000 0.991 129 G CA -0.127 44.951 45.100 -0.038 0.000 0.653 129 G HN 1.121 nan 8.290 nan 0.000 0.518 130 V N -2.570 117.288 119.914 -0.093 0.000 3.074 130 V HA 0.903 5.022 4.120 -0.001 0.000 0.314 130 V C 0.287 176.348 176.094 -0.054 0.000 1.117 130 V CA -0.496 61.710 62.300 -0.156 0.000 1.014 130 V CB 1.678 33.304 31.823 -0.328 0.000 1.057 130 V HN 0.345 nan 8.190 nan 0.000 0.438 131 T N 2.810 117.333 114.554 -0.052 0.000 2.739 131 T HA 0.322 4.671 4.350 -0.001 0.000 0.298 131 T C 0.045 174.719 174.700 -0.044 0.000 0.929 131 T CA 0.077 62.151 62.100 -0.042 0.000 1.014 131 T CB 0.203 69.030 68.868 -0.068 0.000 0.914 131 T HN 0.776 nan 8.240 nan 0.000 0.509 132 Q N 2.112 121.908 119.800 -0.006 0.000 2.500 132 Q HA 0.182 4.522 4.340 -0.001 0.000 0.215 132 Q C 0.468 176.456 176.000 -0.021 0.000 1.062 132 Q CA -0.469 55.337 55.803 0.004 0.000 0.996 132 Q CB 0.257 29.049 28.738 0.089 0.000 1.239 132 Q HN 0.661 nan 8.270 nan 0.000 0.578 133 N N -1.592 117.107 118.700 -0.001 0.000 2.782 133 N HA -0.157 4.583 4.740 -0.001 0.000 0.251 133 N C -0.357 175.121 175.510 -0.054 0.000 1.101 133 N CA 0.738 53.793 53.050 0.008 0.000 0.764 133 N CB -1.391 37.114 38.487 0.029 0.000 1.122 133 N HN 0.687 nan 8.380 nan 0.000 0.561 134 G N -1.168 107.541 108.800 -0.151 0.000 2.630 134 G HA2 0.481 4.441 3.960 -0.001 0.000 0.236 134 G HA3 0.481 4.441 3.960 -0.001 0.000 0.236 134 G C 0.724 175.493 174.900 -0.217 0.000 1.248 134 G CA 0.294 45.199 45.100 -0.324 0.000 0.844 134 G HN 0.455 nan 8.290 nan 0.000 0.588 135 G N -1.462 107.221 108.800 -0.195 0.000 2.870 135 G HA2 0.717 4.677 3.960 -0.001 0.000 0.299 135 G HA3 0.717 4.677 3.960 -0.001 0.000 0.299 135 G C -0.963 174.025 174.900 0.146 0.000 1.324 135 G CA 0.417 45.563 45.100 0.078 0.000 0.808 135 G HN 1.447 nan 8.290 nan 0.000 0.535 136 S N -1.878 114.014 115.700 0.319 0.000 2.596 136 S HA 0.360 4.830 4.470 -0.001 0.000 0.270 136 S C 0.236 174.968 174.600 0.220 0.000 1.155 136 S CA -0.371 58.034 58.200 0.341 0.000 0.827 136 S CB 1.677 65.320 63.200 0.739 0.000 1.130 136 S HN 0.549 nan 8.310 nan 0.000 0.467 137 N N 1.244 120.033 118.700 0.147 0.000 2.457 137 N HA 0.163 4.903 4.740 -0.001 0.000 0.180 137 N C 1.532 177.081 175.510 0.065 0.000 1.050 137 N CA 1.097 54.197 53.050 0.083 0.000 0.906 137 N CB -0.105 38.411 38.487 0.049 0.000 0.968 137 N HN 0.684 nan 8.380 nan 0.000 0.445 138 A N -1.028 121.834 122.820 0.069 0.000 2.216 138 A HA 0.024 4.343 4.320 -0.001 0.000 0.214 138 A C 0.927 178.530 177.584 0.031 0.000 1.160 138 A CA 0.479 52.514 52.037 -0.003 0.000 0.725 138 A CB -0.408 18.517 19.000 -0.124 0.000 0.784 138 A HN 0.423 nan 8.150 nan 0.000 0.472 139 c N 1.791 120.437 118.600 0.078 0.000 3.414 139 c HA 0.373 4.943 4.570 -0.001 0.000 0.208 139 c C -0.502 173.617 174.090 0.048 0.000 1.422 139 c CA -1.282 55.060 56.329 0.023 0.000 1.437 139 c CB -1.002 41.488 42.510 -0.033 0.000 1.850 139 c HN 0.266 nan 8.230 nan 0.000 0.481 140 K N 2.615 123.044 120.400 0.048 0.000 2.416 140 K HA 0.171 4.490 4.320 -0.001 0.000 0.283 140 K C 0.190 176.821 176.600 0.050 0.000 1.037 140 K CA 0.365 56.684 56.287 0.052 0.000 0.995 140 K CB 0.508 33.035 32.500 0.045 0.000 0.938 140 K HN 0.628 nan 8.250 nan 0.000 0.475 141 R N 2.060 122.591 120.500 0.052 0.000 2.369 141 R HA 0.214 4.554 4.340 -0.001 0.000 0.310 141 R C 0.856 177.183 176.300 0.044 0.000 1.141 141 R CA 0.179 56.308 56.100 0.049 0.000 1.116 141 R CB 0.475 30.806 30.300 0.052 0.000 1.135 141 R HN 0.962 nan 8.270 nan 0.000 0.529 142 G N 4.253 113.080 108.800 0.044 0.000 2.561 142 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.289 142 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.289 142 G C -1.098 173.822 174.900 0.034 0.000 1.169 142 G CA -0.021 45.101 45.100 0.038 0.000 0.980 142 G HN 0.467 nan 8.290 nan 0.000 0.550 143 P HA 0.155 nan 4.420 nan 0.000 0.219 143 P C 1.208 178.525 177.300 0.028 0.000 1.150 143 P CA 2.199 65.314 63.100 0.026 0.000 0.814 143 P CB -0.311 31.402 31.700 0.022 0.000 0.787 144 G N -0.062 108.757 108.800 0.031 0.000 2.502 144 G HA2 0.366 4.325 3.960 -0.001 0.000 0.305 144 G HA3 0.366 4.325 3.960 -0.001 0.000 0.305 144 G C -0.525 174.401 174.900 0.043 0.000 1.190 144 G CA -0.275 44.845 45.100 0.033 0.000 0.933 144 G HN 0.009 nan 8.290 nan 0.000 0.503 145 S N -1.110 114.617 115.700 0.045 0.000 2.576 145 S HA 0.642 5.111 4.470 -0.001 0.000 0.276 145 S C 0.661 175.310 174.600 0.082 0.000 1.339 145 S CA 0.275 58.514 58.200 0.066 0.000 1.039 145 S CB 1.339 64.573 63.200 0.057 0.000 0.902 145 S HN 1.106 nan 8.310 nan 0.000 0.516 146 G N 0.298 109.172 108.800 0.123 0.000 2.846 146 G HA2 0.749 4.708 3.960 -0.001 0.000 0.299 146 G HA3 0.749 4.708 3.960 -0.001 0.000 0.299 146 G C -1.770 173.296 174.900 0.276 0.000 1.242 146 G CA -0.402 44.789 45.100 0.152 0.000 0.800 146 G HN 0.500 nan 8.290 nan 0.000 0.538 147 F N -1.771 118.172 119.950 -0.011 0.000 3.090 147 F HA 0.692 5.219 4.527 -0.001 0.000 0.324 147 F C -1.142 174.564 175.800 -0.156 0.000 1.189 147 F CA -1.816 56.132 58.000 -0.088 0.000 0.907 147 F CB 0.850 39.904 39.000 0.090 0.000 1.445 147 F HN 0.391 nan 8.300 nan 0.000 0.500 148 F N 1.877 121.618 119.950 -0.349 0.000 2.578 148 F HA 0.127 4.654 4.527 -0.001 0.000 0.376 148 F C 1.645 177.420 175.800 -0.040 0.000 1.085 148 F CA 0.654 58.504 58.000 -0.250 0.000 1.260 148 F CB 0.476 39.221 39.000 -0.426 0.000 1.095 148 F HN 0.407 nan 8.300 nan 0.000 0.573 149 S N 1.964 117.729 115.700 0.109 0.000 2.595 149 S HA -0.061 4.408 4.470 -0.001 0.000 0.235 149 S C 1.340 175.924 174.600 -0.027 0.000 0.974 149 S CA 0.458 58.687 58.200 0.048 0.000 0.942 149 S CB -0.174 63.026 63.200 -0.000 0.000 0.766 149 S HN 0.605 nan 8.310 nan 0.000 0.536 150 R N -0.050 120.438 120.500 -0.020 0.000 2.509 150 R HA 0.501 4.840 4.340 -0.001 0.000 0.297 150 R C -0.128 176.219 176.300 0.078 0.000 0.951 150 R CA -0.050 55.958 56.100 -0.153 0.000 1.103 150 R CB -0.047 30.076 30.300 -0.296 0.000 1.283 150 R HN 0.395 nan 8.270 nan 0.000 0.534 151 L N 0.173 121.511 121.223 0.192 0.000 2.304 151 L HA 0.452 4.792 4.340 -0.001 0.000 0.268 151 L C -0.090 176.962 176.870 0.304 0.000 1.010 151 L CA -0.761 54.237 54.840 0.263 0.000 0.813 151 L CB 1.723 43.961 42.059 0.300 0.000 1.315 151 L HN -0.029 nan 8.230 nan 0.000 0.445 152 N N 0.206 119.028 118.700 0.203 0.000 2.577 152 N HA 0.143 4.883 4.740 -0.001 0.000 0.275 152 N C -1.542 173.986 175.510 0.029 0.000 1.091 152 N CA -0.637 52.481 53.050 0.112 0.000 0.843 152 N CB 1.052 39.570 38.487 0.052 0.000 1.295 152 N HN 0.436 nan 8.380 nan 0.000 0.530 153 W N 6.115 127.255 121.300 -0.267 0.000 2.419 153 W HA 0.319 4.979 4.660 -0.001 0.000 0.312 153 W C -1.445 174.928 176.519 -0.242 0.000 1.323 153 W CA -0.494 56.623 57.345 -0.380 0.000 1.293 153 W CB 0.167 29.154 29.460 -0.789 0.000 1.324 153 W HN 0.351 nan 8.180 nan 0.000 0.512 154 L N 6.267 127.634 121.223 0.239 0.000 2.295 154 L HA 0.486 4.826 4.340 -0.001 0.000 0.285 154 L C 0.584 177.655 176.870 0.336 0.000 1.035 154 L CA -0.173 54.730 54.840 0.106 0.000 0.806 154 L CB 1.684 43.703 42.059 -0.065 0.000 1.214 154 L HN 0.378 nan 8.230 nan 0.000 0.426 155 T N -0.017 114.631 114.554 0.158 0.000 2.907 155 T HA 0.613 4.962 4.350 -0.001 0.000 0.290 155 T C -0.523 174.314 174.700 0.228 0.000 1.066 155 T CA -1.247 60.949 62.100 0.160 0.000 1.012 155 T CB 1.508 70.249 68.868 -0.212 0.000 1.184 155 T HN 0.398 nan 8.240 nan 0.000 0.522 156 K N 0.192 120.757 120.400 0.275 0.000 2.401 156 K HA 0.487 4.807 4.320 -0.001 0.000 0.278 156 K C -0.004 176.622 176.600 0.042 0.000 1.018 156 K CA -0.266 56.155 56.287 0.224 0.000 0.981 156 K CB 0.590 33.220 32.500 0.216 0.000 0.933 156 K HN 0.432 nan 8.250 nan 0.000 0.477 157 S N 2.174 117.878 115.700 0.007 0.000 2.508 157 S HA 0.545 5.015 4.470 -0.001 0.000 0.284 157 S C 0.967 175.567 174.600 0.000 0.000 1.192 157 S CA 0.395 58.588 58.200 -0.011 0.000 1.070 157 S CB 0.175 63.362 63.200 -0.022 0.000 1.004 157 S HN 1.022 nan 8.310 nan 0.000 0.493 158 G N 3.736 112.532 108.800 -0.007 0.000 3.099 158 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.331 158 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.331 158 G C 0.612 175.515 174.900 0.004 0.000 1.216 158 G CA 1.149 46.248 45.100 -0.002 0.000 0.977 158 G HN 1.826 nan 8.290 nan 0.000 0.600 159 S N -0.660 115.050 115.700 0.017 0.000 3.053 159 S HA 0.571 5.041 4.470 -0.001 0.000 0.255 159 S C -0.016 174.611 174.600 0.046 0.000 0.976 159 S CA 0.924 59.138 58.200 0.023 0.000 1.159 159 S CB 0.649 63.858 63.200 0.016 0.000 1.110 159 S HN 1.812 nan 8.310 nan 0.000 0.633 160 T N -0.155 114.437 114.554 0.064 0.000 2.853 160 T HA 0.588 4.938 4.350 -0.001 0.000 0.311 160 T C -1.999 172.794 174.700 0.153 0.000 1.307 160 T CA -0.619 61.541 62.100 0.100 0.000 1.019 160 T CB 1.533 70.442 68.868 0.069 0.000 1.264 160 T HN 0.169 nan 8.240 nan 0.000 0.497 161 Y N 2.993 123.320 120.300 0.045 0.000 2.332 161 Y HA 0.497 5.047 4.550 -0.001 0.000 0.326 161 Y C -2.521 173.412 175.900 0.054 0.000 0.978 161 Y CA -1.921 56.216 58.100 0.062 0.000 1.205 161 Y CB 1.756 40.275 38.460 0.097 0.000 1.131 161 Y HN 0.487 nan 8.280 nan 0.000 0.462 162 P HA 0.134 nan 4.420 nan 0.000 0.286 162 P C -0.733 176.632 177.300 0.108 0.000 1.293 162 P CA -0.274 62.861 63.100 0.059 0.000 0.770 162 P CB 1.240 32.941 31.700 0.000 0.000 1.206 163 V N -1.408 118.556 119.914 0.082 0.000 2.368 163 V HA 0.243 4.362 4.120 -0.001 0.000 0.266 163 V C 0.085 176.222 176.094 0.073 0.000 1.045 163 V CA -0.907 61.449 62.300 0.092 0.000 0.899 163 V CB -0.287 31.573 31.823 0.062 0.000 1.006 163 V HN 0.159 nan 8.190 nan 0.000 0.470 164 L N 5.081 126.364 121.223 0.100 0.000 2.453 164 L HA 0.411 4.750 4.340 -0.001 0.000 0.272 164 L C 0.348 177.282 176.870 0.106 0.000 1.182 164 L CA 0.656 55.576 54.840 0.133 0.000 0.858 164 L CB 0.333 42.523 42.059 0.219 0.000 1.120 164 L HN 1.029 nan 8.230 nan 0.000 0.474 165 N N 2.301 121.049 118.700 0.080 0.000 2.664 165 N HA 0.502 5.241 4.740 -0.001 0.000 0.268 165 N C -1.368 174.143 175.510 0.002 0.000 1.222 165 N CA -0.458 52.612 53.050 0.033 0.000 0.805 165 N CB 0.980 39.473 38.487 0.011 0.000 1.399 165 N HN 0.311 nan 8.380 nan 0.000 0.547 166 V N -0.462 119.453 119.914 0.002 0.000 3.001 166 V HA 0.820 4.939 4.120 -0.001 0.000 0.314 166 V C -0.175 175.894 176.094 -0.042 0.000 1.099 166 V CA -0.447 61.816 62.300 -0.061 0.000 0.989 166 V CB 1.770 33.491 31.823 -0.170 0.000 1.040 166 V HN 0.365 nan 8.190 nan 0.000 0.434 167 T N 3.541 118.044 114.554 -0.084 0.000 2.900 167 T HA 0.765 5.115 4.350 -0.001 0.000 0.295 167 T C -0.952 173.657 174.700 -0.152 0.000 1.044 167 T CA -0.245 61.801 62.100 -0.090 0.000 0.995 167 T CB 1.473 70.288 68.868 -0.087 0.000 1.072 167 T HN 0.977 nan 8.240 nan 0.000 0.473 168 M N 4.877 124.393 119.600 -0.141 0.000 2.134 168 M HA 0.368 4.848 4.480 -0.001 0.000 0.249 168 M C -2.725 173.519 176.300 -0.094 0.000 0.955 168 M CA -1.906 53.282 55.300 -0.187 0.000 1.037 168 M CB 1.669 34.107 32.600 -0.270 0.000 2.110 168 M HN 0.185 nan 8.290 nan 0.000 0.449 169 P HA 0.142 nan 4.420 nan 0.000 0.271 169 P C -0.889 176.367 177.300 -0.075 0.000 1.218 169 P CA -0.071 62.985 63.100 -0.073 0.000 0.780 169 P CB 0.596 32.248 31.700 -0.079 0.000 0.901 170 N N 2.474 121.125 118.700 -0.081 0.000 2.602 170 N HA 0.083 4.823 4.740 -0.001 0.000 0.238 170 N C 0.376 175.780 175.510 -0.177 0.000 1.084 170 N CA -0.021 52.941 53.050 -0.147 0.000 0.952 170 N CB -0.945 37.459 38.487 -0.139 0.000 1.244 170 N HN 0.298 nan 8.380 nan 0.000 0.512 171 N N 1.253 119.840 118.700 -0.188 0.000 2.422 171 N HA -0.000 4.740 4.740 -0.001 0.000 0.181 171 N C -0.654 174.722 175.510 -0.223 0.000 1.080 171 N CA -0.018 52.934 53.050 -0.165 0.000 0.893 171 N CB 0.423 38.840 38.487 -0.117 0.000 0.973 171 N HN 0.573 nan 8.380 nan 0.000 0.456 172 D N -0.052 120.117 120.400 -0.385 0.000 2.411 172 D HA 0.018 4.657 4.640 -0.001 0.000 0.251 172 D C 0.700 176.701 176.300 -0.499 0.000 1.201 172 D CA -0.287 53.390 54.000 -0.540 0.000 0.996 172 D CB 0.431 40.535 40.800 -1.160 0.000 1.101 172 D HN 0.172 nan 8.370 nan 0.000 0.504 173 N N 0.797 119.277 118.700 -0.367 0.000 2.322 173 N HA 0.038 4.777 4.740 -0.001 0.000 0.216 173 N C -0.878 174.604 175.510 -0.046 0.000 1.144 173 N CA -0.143 52.823 53.050 -0.140 0.000 0.830 173 N CB -0.258 38.228 38.487 -0.002 0.000 1.034 173 N HN 0.344 nan 8.380 nan 0.000 0.484 174 F N -1.449 118.475 119.950 -0.044 0.000 2.650 174 F HA 0.601 5.128 4.527 -0.001 0.000 0.320 174 F C -0.528 175.235 175.800 -0.062 0.000 1.091 174 F CA -1.677 56.299 58.000 -0.040 0.000 0.962 174 F CB 0.407 39.391 39.000 -0.028 0.000 1.363 174 F HN -0.350 nan 8.300 nan 0.000 0.482 175 D N 1.105 121.645 120.400 0.234 0.000 2.341 175 D HA 0.307 4.947 4.640 -0.001 0.000 0.245 175 D C -0.793 175.619 176.300 0.186 0.000 1.106 175 D CA -0.084 53.999 54.000 0.139 0.000 0.905 175 D CB 1.295 42.168 40.800 0.121 0.000 1.202 175 D HN 0.486 nan 8.370 nan 0.000 0.426 176 K N 1.121 121.554 120.400 0.054 0.000 2.292 176 K HA 0.409 4.728 4.320 -0.001 0.000 0.257 176 K C -0.777 175.851 176.600 0.046 0.000 0.940 176 K CA -0.976 55.266 56.287 -0.076 0.000 0.811 176 K CB 2.073 34.308 32.500 -0.443 0.000 1.120 176 K HN 0.181 nan 8.250 nan 0.000 0.428 177 L N 3.951 125.249 121.223 0.124 0.000 2.257 177 L HA 0.362 4.701 4.340 -0.001 0.000 0.290 177 L C -1.581 175.461 176.870 0.286 0.000 1.044 177 L CA -0.102 54.888 54.840 0.251 0.000 0.810 177 L CB 0.179 42.375 42.059 0.228 0.000 1.193 177 L HN 0.448 nan 8.230 nan 0.000 0.425 178 Y N 5.678 126.258 120.300 0.467 0.000 2.331 178 Y HA 0.508 5.057 4.550 -0.001 0.000 0.338 178 Y C 0.030 176.260 175.900 0.550 0.000 0.992 178 Y CA -0.828 57.588 58.100 0.527 0.000 1.121 178 Y CB 1.388 40.137 38.460 0.481 0.000 1.184 178 Y HN 0.357 nan 8.280 nan 0.000 0.469 179 I N 4.874 125.837 120.570 0.655 0.000 2.331 179 I HA 0.213 4.383 4.170 -0.001 0.000 0.292 179 I C -0.346 176.038 176.117 0.445 0.000 0.998 179 I CA -0.860 60.687 61.300 0.411 0.000 1.267 179 I CB 0.254 38.414 38.000 0.266 0.000 1.386 179 I HN 0.770 nan 8.210 nan 0.000 0.476 180 W N 4.929 126.358 121.300 0.216 0.000 3.098 180 W HA 0.840 5.500 4.660 -0.000 0.000 0.367 180 W C -0.716 175.880 176.519 0.128 0.000 1.163 180 W CA -1.154 56.273 57.345 0.137 0.000 1.113 180 W CB 1.234 30.757 29.460 0.105 0.000 1.501 180 W HN 0.618 nan 8.180 nan 0.000 0.598 181 G N 0.040 109.125 108.800 0.475 0.000 2.619 181 G HA2 0.629 4.589 3.960 -0.001 0.000 0.305 181 G HA3 0.629 4.589 3.960 -0.001 0.000 0.305 181 G C -2.459 172.610 174.900 0.281 0.000 1.330 181 G CA -0.962 44.310 45.100 0.285 0.000 0.789 181 G HN 0.771 nan 8.290 nan 0.000 0.487 182 I N -0.438 120.217 120.570 0.142 0.000 2.722 182 I HA 0.484 4.654 4.170 -0.001 0.000 0.295 182 I C -1.109 174.947 176.117 -0.101 0.000 1.161 182 I CA -0.956 60.331 61.300 -0.021 0.000 1.032 182 I CB 2.363 40.323 38.000 -0.067 0.000 1.244 182 I HN 0.698 nan 8.210 nan 0.000 0.421 183 H N 6.576 125.482 119.070 -0.274 0.000 2.467 183 H HA 0.388 4.944 4.556 -0.001 0.000 0.326 183 H C -1.231 173.994 175.328 -0.172 0.000 1.094 183 H CA -0.528 55.411 56.048 -0.181 0.000 1.253 183 H CB 0.906 30.597 29.762 -0.119 0.000 1.439 183 H HN 0.579 nan 8.280 nan 0.000 0.479 184 H N 6.422 125.344 119.070 -0.247 0.000 2.641 184 H HA 0.208 4.763 4.556 -0.001 0.000 0.295 184 H C -2.358 172.778 175.328 -0.319 0.000 1.070 184 H CA -1.731 54.215 56.048 -0.169 0.000 1.257 184 H CB 1.219 30.942 29.762 -0.066 0.000 1.393 184 H HN 0.484 nan 8.280 nan 0.000 0.464 185 P HA -0.066 nan 4.420 nan 0.000 0.269 185 P C 0.983 178.336 177.300 0.089 0.000 1.215 185 P CA 0.069 63.210 63.100 0.069 0.000 0.780 185 P CB 0.944 32.787 31.700 0.239 0.000 0.898 186 S N 0.086 115.858 115.700 0.121 0.000 2.425 186 S HA 0.013 4.482 4.470 -0.001 0.000 0.225 186 S C 0.757 175.418 174.600 0.102 0.000 1.024 186 S CA 0.883 59.147 58.200 0.108 0.000 0.951 186 S CB -0.842 62.435 63.200 0.128 0.000 0.796 186 S HN 0.620 nan 8.310 nan 0.000 0.498 187 T N -1.474 113.146 114.554 0.110 0.000 2.906 187 T HA 0.485 4.834 4.350 -0.001 0.000 0.295 187 T C 0.285 175.039 174.700 0.090 0.000 1.075 187 T CA -0.868 61.287 62.100 0.091 0.000 1.005 187 T CB 1.403 70.323 68.868 0.085 0.000 1.136 187 T HN -0.070 nan 8.240 nan 0.000 0.498 188 N N 0.308 119.051 118.700 0.072 0.000 2.289 188 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 188 N C 1.748 177.296 175.510 0.062 0.000 1.016 188 N CA 0.933 54.023 53.050 0.067 0.000 0.872 188 N CB -0.180 38.338 38.487 0.053 0.000 0.973 188 N HN 0.769 nan 8.380 nan 0.000 0.433 189 Q N 1.270 121.104 119.800 0.057 0.000 2.046 189 Q HA -0.140 4.200 4.340 -0.001 0.000 0.200 189 Q C 1.671 177.699 176.000 0.047 0.000 0.975 189 Q CA 1.331 57.162 55.803 0.046 0.000 0.836 189 Q CB -0.340 28.424 28.738 0.043 0.000 0.896 189 Q HN 0.438 nan 8.270 nan 0.000 0.428 190 E N -0.111 120.132 120.200 0.071 0.000 2.118 190 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 190 E C 2.021 178.662 176.600 0.069 0.000 0.992 190 E CA 1.412 57.859 56.400 0.080 0.000 0.804 190 E CB 0.082 29.869 29.700 0.145 0.000 0.741 190 E HN 0.316 nan 8.360 nan 0.000 0.458 191 Q N 0.431 120.301 119.800 0.118 0.000 2.002 191 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 191 Q C 2.166 178.213 176.000 0.079 0.000 0.988 191 Q CA 3.274 59.179 55.803 0.170 0.000 0.843 191 Q CB -0.866 27.962 28.738 0.151 0.000 0.908 191 Q HN 0.406 nan 8.270 nan 0.000 0.420 192 T N -2.316 112.264 114.554 0.043 0.000 2.821 192 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 192 T C 2.100 176.780 174.700 -0.033 0.000 1.046 192 T CA 1.342 63.452 62.100 0.017 0.000 1.139 192 T CB -0.649 68.234 68.868 0.024 0.000 0.871 192 T HN 0.220 nan 8.240 nan 0.000 0.454 193 S N 1.512 117.182 115.700 -0.049 0.000 2.383 193 S HA 0.009 4.479 4.470 -0.001 0.000 0.229 193 S C 1.810 176.307 174.600 -0.172 0.000 1.030 193 S CA 0.967 59.118 58.200 -0.081 0.000 1.002 193 S CB -0.426 62.737 63.200 -0.063 0.000 0.829 193 S HN 0.225 nan 8.310 nan 0.000 0.467 194 L N -0.715 120.319 121.223 -0.315 0.000 2.200 194 L HA 0.228 4.567 4.340 -0.001 0.000 0.200 194 L C 1.043 177.518 176.870 -0.659 0.000 1.072 194 L CA 1.523 55.975 54.840 -0.646 0.000 0.787 194 L CB -0.503 40.928 42.059 -1.046 0.000 0.957 194 L HN 0.307 nan 8.230 nan 0.000 0.459 195 Y N -2.716 117.532 120.300 -0.087 0.000 2.557 195 Y HA 0.416 4.966 4.550 -0.001 0.000 0.247 195 Y C 1.542 177.360 175.900 -0.136 0.000 1.164 195 Y CA -0.121 57.819 58.100 -0.266 0.000 1.218 195 Y CB 0.156 38.342 38.460 -0.456 0.000 1.210 195 Y HN -0.179 nan 8.280 nan 0.000 0.529 196 V N -1.486 118.447 119.914 0.032 0.000 0.558 196 V HA -0.477 3.643 4.120 -0.001 0.000 0.092 196 V C 0.883 177.007 176.094 0.051 0.000 2.022 196 V CA 1.859 64.189 62.300 0.051 0.000 3.478 196 V CB -1.227 30.653 31.823 0.094 0.000 0.770 196 V HN 0.430 nan 8.190 nan 0.000 0.801 197 Q N -0.395 119.436 119.800 0.053 0.000 2.432 197 Q HA 0.527 4.867 4.340 -0.001 0.000 0.264 197 Q C 1.167 177.192 176.000 0.043 0.000 1.035 197 Q CA 0.543 56.371 55.803 0.042 0.000 0.908 197 Q CB 0.788 29.544 28.738 0.030 0.000 1.280 197 Q HN 0.711 nan 8.270 nan 0.000 0.455 198 A N 1.602 124.444 122.820 0.037 0.000 2.015 198 A HA -0.013 4.307 4.320 -0.001 0.000 0.219 198 A C 0.239 177.845 177.584 0.037 0.000 1.163 198 A CA 0.816 52.877 52.037 0.040 0.000 0.646 198 A CB 0.411 19.430 19.000 0.033 0.000 0.806 198 A HN 0.486 nan 8.150 nan 0.000 0.448 199 S N -0.972 114.740 115.700 0.021 0.000 2.736 199 S HA 0.553 5.023 4.470 -0.001 0.000 0.285 199 S C 0.217 174.802 174.600 -0.026 0.000 1.163 199 S CA -0.450 57.754 58.200 0.006 0.000 1.025 199 S CB 1.489 64.694 63.200 0.008 0.000 1.030 199 S HN 0.626 nan 8.310 nan 0.000 0.486 200 G N 1.499 110.258 108.800 -0.067 0.000 2.588 200 G HA2 0.677 4.637 3.960 -0.001 0.000 0.278 200 G HA3 0.677 4.637 3.960 -0.001 0.000 0.278 200 G C -0.399 174.442 174.900 -0.098 0.000 1.307 200 G CA -0.499 44.523 45.100 -0.130 0.000 1.016 200 G HN 0.660 nan 8.290 nan 0.000 0.503 201 R N -1.690 118.746 120.500 -0.107 0.000 2.604 201 R HA 0.444 4.784 4.340 -0.001 0.000 0.261 201 R C -2.276 173.963 176.300 -0.102 0.000 1.080 201 R CA -0.476 55.574 56.100 -0.085 0.000 0.917 201 R CB 1.964 32.232 30.300 -0.053 0.000 1.252 201 R HN 0.422 nan 8.270 nan 0.000 0.456 202 V N 2.570 122.414 119.914 -0.116 0.000 2.531 202 V HA 0.503 4.622 4.120 -0.001 0.000 0.301 202 V C -0.653 175.329 176.094 -0.186 0.000 1.034 202 V CA -0.577 61.626 62.300 -0.162 0.000 0.865 202 V CB 2.240 33.965 31.823 -0.162 0.000 0.995 202 V HN 0.814 nan 8.190 nan 0.000 0.424 203 T N 4.153 118.580 114.554 -0.212 0.000 2.847 203 T HA 0.569 4.918 4.350 -0.001 0.000 0.291 203 T C -0.590 173.932 174.700 -0.296 0.000 0.998 203 T CA -0.391 61.592 62.100 -0.195 0.000 0.967 203 T CB 1.557 70.355 68.868 -0.116 0.000 0.954 203 T HN 0.320 nan 8.240 nan 0.000 0.441 204 V N 4.090 123.783 119.914 -0.369 0.000 2.409 204 V HA 0.753 4.873 4.120 -0.001 0.000 0.291 204 V C -0.018 175.966 176.094 -0.182 0.000 1.020 204 V CA -0.563 61.484 62.300 -0.421 0.000 0.848 204 V CB 1.537 32.844 31.823 -0.860 0.000 0.990 204 V HN 1.079 nan 8.190 nan 0.000 0.430 205 S N 2.877 118.495 115.700 -0.136 0.000 2.661 205 S HA 0.946 5.415 4.470 -0.001 0.000 0.285 205 S C -0.429 174.142 174.600 -0.049 0.000 1.138 205 S CA -0.553 57.606 58.200 -0.068 0.000 0.855 205 S CB 2.463 65.626 63.200 -0.062 0.000 1.136 205 S HN 0.847 nan 8.310 nan 0.000 0.484 206 T N -1.793 112.748 114.554 -0.021 0.000 2.804 206 T HA 0.551 4.901 4.350 -0.001 0.000 0.290 206 T C 0.548 175.242 174.700 -0.009 0.000 1.099 206 T CA -1.147 60.948 62.100 -0.009 0.000 1.011 206 T CB 1.387 70.268 68.868 0.021 0.000 1.291 206 T HN 0.536 nan 8.240 nan 0.000 0.523 207 R N -0.228 120.267 120.500 -0.007 0.000 2.148 207 R HA 0.024 4.364 4.340 -0.001 0.000 0.227 207 R C 2.355 178.655 176.300 -0.001 0.000 1.103 207 R CA 0.770 56.865 56.100 -0.008 0.000 0.983 207 R CB -0.095 30.200 30.300 -0.009 0.000 0.874 207 R HN 0.420 nan 8.270 nan 0.000 0.451 208 R N 0.389 120.893 120.500 0.007 0.000 2.093 208 R HA 0.051 4.391 4.340 -0.001 0.000 0.224 208 R C 1.328 177.635 176.300 0.010 0.000 1.101 208 R CA 0.979 57.087 56.100 0.013 0.000 0.979 208 R CB -0.174 30.141 30.300 0.025 0.000 0.877 208 R HN 0.207 nan 8.270 nan 0.000 0.441 209 S N -0.187 115.519 115.700 0.009 0.000 2.638 209 S HA 0.549 5.019 4.470 -0.001 0.000 0.274 209 S C -1.239 173.359 174.600 -0.004 0.000 1.157 209 S CA -1.031 57.171 58.200 0.004 0.000 0.826 209 S CB 2.493 65.697 63.200 0.007 0.000 1.139 209 S HN 0.175 nan 8.310 nan 0.000 0.474 210 Q N -0.130 119.665 119.800 -0.008 0.000 2.416 210 Q HA 0.717 5.057 4.340 -0.001 0.000 0.281 210 Q C -1.919 174.075 176.000 -0.010 0.000 1.067 210 Q CA -1.017 54.775 55.803 -0.018 0.000 0.809 210 Q CB 1.890 30.613 28.738 -0.026 0.000 1.418 210 Q HN 0.779 nan 8.270 nan 0.000 0.411 211 Q N 0.428 120.222 119.800 -0.010 0.000 2.284 211 Q HA 0.608 4.947 4.340 -0.001 0.000 0.269 211 Q C -1.325 174.661 176.000 -0.022 0.000 1.026 211 Q CA -0.841 54.967 55.803 0.009 0.000 0.831 211 Q CB 2.243 31.028 28.738 0.078 0.000 1.322 211 Q HN 0.643 nan 8.270 nan 0.000 0.419 212 T N 2.980 117.513 114.554 -0.034 0.000 2.848 212 T HA 0.660 5.009 4.350 -0.001 0.000 0.285 212 T C -0.717 173.948 174.700 -0.059 0.000 0.995 212 T CA -0.404 61.661 62.100 -0.059 0.000 0.970 212 T CB 0.783 69.620 68.868 -0.050 0.000 0.976 212 T HN 0.450 nan 8.240 nan 0.000 0.441 213 I N 3.723 124.243 120.570 -0.083 0.000 2.569 213 I HA 0.547 4.716 4.170 -0.001 0.000 0.296 213 I C -0.167 175.912 176.117 -0.064 0.000 1.028 213 I CA -0.979 60.268 61.300 -0.087 0.000 1.082 213 I CB 1.840 39.715 38.000 -0.207 0.000 1.264 213 I HN 0.595 nan 8.210 nan 0.000 0.429 214 I N 4.020 124.574 120.570 -0.027 0.000 2.441 214 I HA 0.694 4.864 4.170 -0.001 0.000 0.295 214 I C -2.565 173.546 176.117 -0.011 0.000 0.994 214 I CA -2.052 59.231 61.300 -0.029 0.000 1.144 214 I CB 1.886 39.883 38.000 -0.005 0.000 1.314 214 I HN 0.297 nan 8.210 nan 0.000 0.445 215 P HA 0.190 nan 4.420 nan 0.000 0.273 215 P C -1.374 176.027 177.300 0.167 0.000 1.250 215 P CA -0.338 62.714 63.100 -0.080 0.000 0.793 215 P CB 0.517 32.116 31.700 -0.168 0.000 1.011 216 N N 0.056 119.029 118.700 0.457 0.000 2.519 216 N HA 0.394 5.134 4.740 -0.001 0.000 0.286 216 N C -0.498 175.119 175.510 0.178 0.000 1.079 216 N CA -0.567 52.627 53.050 0.239 0.000 0.878 216 N CB 1.203 39.778 38.487 0.147 0.000 1.375 216 N HN 0.305 nan 8.380 nan 0.000 0.514 217 I N 1.750 122.387 120.570 0.112 0.000 2.575 217 I HA 0.569 4.739 4.170 -0.001 0.000 0.285 217 I C 1.002 177.158 176.117 0.064 0.000 1.085 217 I CA 0.262 61.618 61.300 0.093 0.000 1.403 217 I CB 0.901 38.951 38.000 0.084 0.000 1.409 217 I HN 0.676 nan 8.210 nan 0.000 0.557 218 G N 2.943 111.780 108.800 0.061 0.000 2.368 218 G HA2 0.108 4.068 3.960 -0.001 0.000 0.303 218 G HA3 0.108 4.068 3.960 -0.001 0.000 0.303 218 G C -1.306 173.623 174.900 0.049 0.000 1.590 218 G CA -0.918 44.210 45.100 0.046 0.000 0.938 218 G HN 0.487 nan 8.290 nan 0.000 0.675 219 S N 0.702 116.434 115.700 0.053 0.000 2.505 219 S HA 0.596 5.066 4.470 -0.001 0.000 0.276 219 S C 0.601 175.231 174.600 0.050 0.000 1.274 219 S CA -0.247 57.994 58.200 0.068 0.000 1.053 219 S CB 1.132 64.376 63.200 0.074 0.000 0.919 219 S HN 0.654 nan 8.310 nan 0.000 0.490 220 R N 1.763 122.298 120.500 0.059 0.000 2.902 220 R HA 0.557 4.896 4.340 -0.001 0.000 0.258 220 R C -2.855 173.492 176.300 0.079 0.000 1.071 220 R CA -2.265 53.859 56.100 0.041 0.000 1.024 220 R CB 0.199 30.507 30.300 0.014 0.000 1.184 220 R HN 0.327 nan 8.270 nan 0.000 0.492 221 P HA -0.101 nan 4.420 nan 0.000 0.268 221 P C -0.816 176.589 177.300 0.175 0.000 1.205 221 P CA -0.151 63.018 63.100 0.114 0.000 0.771 221 P CB 0.447 32.189 31.700 0.069 0.000 0.858 222 W N 4.414 125.705 121.300 -0.016 0.000 2.417 222 W HA 0.166 4.825 4.660 -0.001 0.000 0.332 222 W C -1.296 175.207 176.519 -0.027 0.000 1.413 222 W CA 0.621 57.955 57.345 -0.018 0.000 1.299 222 W CB 0.363 29.816 29.460 -0.012 0.000 1.304 222 W HN 0.069 nan 8.180 nan 0.000 0.565 223 V N 7.716 127.569 119.914 -0.101 0.000 2.612 223 V HA 0.163 4.283 4.120 -0.001 0.000 0.301 223 V C 0.315 176.242 176.094 -0.279 0.000 1.059 223 V CA -1.031 61.201 62.300 -0.113 0.000 0.886 223 V CB 1.695 33.468 31.823 -0.083 0.000 1.007 223 V HN 0.624 nan 8.190 nan 0.000 0.426 224 R N 3.639 124.018 120.500 -0.203 0.000 3.405 224 R HA -0.212 4.128 4.340 -0.001 0.000 0.258 224 R C 1.187 177.244 176.300 -0.405 0.000 1.030 224 R CA 1.346 57.317 56.100 -0.216 0.000 0.691 224 R CB -1.339 28.868 30.300 -0.155 0.000 1.093 224 R HN 1.857 nan 8.270 nan 0.000 0.448 225 G N -1.430 106.918 108.800 -0.755 0.000 2.153 225 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.252 225 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.252 225 G C -0.283 173.732 174.900 -1.474 0.000 0.994 225 G CA 0.586 44.943 45.100 -1.238 0.000 0.698 225 G HN 0.378 nan 8.290 nan 0.000 0.521 226 Q N -0.457 118.677 119.800 -1.110 0.000 2.375 226 Q HA 0.660 5.000 4.340 -0.001 0.000 0.271 226 Q C 0.572 176.321 176.000 -0.418 0.000 1.074 226 Q CA -0.000 55.397 55.803 -0.677 0.000 0.808 226 Q CB 1.840 30.219 28.738 -0.599 0.000 1.327 226 Q HN 0.537 nan 8.270 nan 0.000 0.441 227 S N -1.327 114.283 115.700 -0.150 0.000 2.629 227 S HA 0.253 4.723 4.470 -0.001 0.000 0.236 227 S C 0.406 175.039 174.600 0.055 0.000 1.010 227 S CA -0.423 57.800 58.200 0.038 0.000 0.981 227 S CB 0.465 63.781 63.200 0.193 0.000 0.919 227 S HN 0.336 nan 8.310 nan 0.000 0.514 228 S N 1.678 117.419 115.700 0.069 0.000 2.687 228 S HA 0.781 5.250 4.470 -0.001 0.000 0.283 228 S C -0.226 174.474 174.600 0.168 0.000 1.170 228 S CA -0.788 57.483 58.200 0.118 0.000 1.008 228 S CB 1.052 64.389 63.200 0.228 0.000 1.026 228 S HN 0.267 nan 8.310 nan 0.000 0.541 229 R N 0.460 121.071 120.500 0.186 0.000 2.795 229 R HA 0.627 4.967 4.340 -0.001 0.000 0.275 229 R C -0.858 175.659 176.300 0.362 0.000 0.981 229 R CA -0.686 55.583 56.100 0.280 0.000 0.917 229 R CB 1.077 31.463 30.300 0.143 0.000 1.202 229 R HN 0.777 nan 8.270 nan 0.000 0.469 230 I N -1.569 119.241 120.570 0.399 0.000 2.562 230 I HA 0.703 4.873 4.170 -0.001 0.000 0.301 230 I C -0.757 175.528 176.117 0.281 0.000 1.003 230 I CA -0.432 61.036 61.300 0.281 0.000 1.127 230 I CB 2.580 40.672 38.000 0.153 0.000 1.304 230 I HN 0.306 nan 8.210 nan 0.000 0.446 231 S N 5.983 121.833 115.700 0.250 0.000 2.482 231 S HA 0.615 5.085 4.470 -0.001 0.000 0.303 231 S C -0.265 174.356 174.600 0.035 0.000 1.091 231 S CA -0.640 57.662 58.200 0.170 0.000 1.057 231 S CB 1.466 64.826 63.200 0.267 0.000 1.031 231 S HN 0.400 nan 8.310 nan 0.000 0.485 232 I N 2.701 123.184 120.570 -0.146 0.000 2.499 232 I HA 0.454 4.624 4.170 -0.001 0.000 0.296 232 I C -0.579 175.189 176.117 -0.582 0.000 0.992 232 I CA -0.342 60.812 61.300 -0.242 0.000 1.297 232 I CB 0.461 38.344 38.000 -0.194 0.000 1.410 232 I HN 0.645 nan 8.210 nan 0.000 0.507 233 Y N 3.673 123.644 120.300 -0.548 0.000 2.638 233 Y HA 0.583 5.133 4.550 -0.001 0.000 0.339 233 Y C -0.446 175.076 175.900 -0.630 0.000 1.084 233 Y CA -0.713 56.910 58.100 -0.795 0.000 1.068 233 Y CB 2.026 39.486 38.460 -1.667 0.000 1.294 233 Y HN 0.545 nan 8.280 nan 0.000 0.480 234 W N -0.505 120.606 121.300 -0.316 0.000 3.107 234 W HA 0.748 5.408 4.660 -0.001 0.000 0.331 234 W C -2.071 174.577 176.519 0.215 0.000 1.204 234 W CA -1.126 56.190 57.345 -0.047 0.000 1.184 234 W CB 1.411 30.844 29.460 -0.045 0.000 1.421 234 W HN 0.430 nan 8.180 nan 0.000 0.544 235 T N 3.190 118.102 114.554 0.596 0.000 2.949 235 T HA 0.409 4.758 4.350 -0.001 0.000 0.300 235 T C -0.359 174.655 174.700 0.524 0.000 0.988 235 T CA -0.460 61.922 62.100 0.469 0.000 0.993 235 T CB 1.453 70.615 68.868 0.490 0.000 0.984 235 T HN 0.293 nan 8.240 nan 0.000 0.442 236 I N 3.076 123.914 120.570 0.447 0.000 2.395 236 I HA 0.387 4.556 4.170 -0.001 0.000 0.289 236 I C -0.231 176.057 176.117 0.285 0.000 1.023 236 I CA -0.709 60.813 61.300 0.371 0.000 1.350 236 I CB 1.228 39.429 38.000 0.336 0.000 1.409 236 I HN 0.256 nan 8.210 nan 0.000 0.507 237 V N 6.774 126.851 119.914 0.271 0.000 2.384 237 V HA 0.283 4.403 4.120 -0.001 0.000 0.287 237 V C 0.146 176.302 176.094 0.103 0.000 1.020 237 V CA -0.872 61.548 62.300 0.199 0.000 0.850 237 V CB 1.510 33.508 31.823 0.292 0.000 0.987 237 V HN 0.593 nan 8.190 nan 0.000 0.436 238 K N 5.804 126.245 120.400 0.069 0.000 2.219 238 K HA 0.366 4.686 4.320 -0.001 0.000 0.258 238 K C -2.578 174.008 176.600 -0.022 0.000 1.008 238 K CA -1.591 54.714 56.287 0.030 0.000 0.928 238 K CB 0.443 32.962 32.500 0.033 0.000 0.983 238 K HN 0.343 nan 8.250 nan 0.000 0.484 239 P HA 0.056 nan 4.420 nan 0.000 0.267 239 P C 0.029 177.286 177.300 -0.071 0.000 1.205 239 P CA 0.740 63.778 63.100 -0.104 0.000 0.765 239 P CB 0.724 32.364 31.700 -0.100 0.000 0.828 240 G N 1.485 110.234 108.800 -0.085 0.000 2.179 240 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 240 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 240 G C 0.268 175.141 174.900 -0.044 0.000 0.977 240 G CA 0.053 45.116 45.100 -0.061 0.000 0.641 240 G HN 0.559 nan 8.290 nan 0.000 0.533 241 D N -0.402 119.977 120.400 -0.036 0.000 2.529 241 D HA 0.705 5.345 4.640 -0.001 0.000 0.273 241 D C 0.651 176.936 176.300 -0.025 0.000 1.197 241 D CA 0.458 54.446 54.000 -0.019 0.000 1.070 241 D CB 1.809 42.611 40.800 0.003 0.000 1.134 241 D HN 0.880 nan 8.370 nan 0.000 0.590 242 V N -0.907 118.994 119.914 -0.022 0.000 3.007 242 V HA 0.639 4.759 4.120 -0.001 0.000 0.311 242 V C -0.977 175.095 176.094 -0.036 0.000 1.120 242 V CA -1.061 61.218 62.300 -0.035 0.000 0.980 242 V CB 1.649 33.444 31.823 -0.047 0.000 1.033 242 V HN 0.400 nan 8.190 nan 0.000 0.429 243 L N 3.435 124.620 121.223 -0.064 0.000 2.309 243 L HA 0.827 5.166 4.340 -0.001 0.000 0.282 243 L C -0.543 176.270 176.870 -0.095 0.000 1.036 243 L CA -0.062 54.714 54.840 -0.108 0.000 0.806 243 L CB 1.729 43.634 42.059 -0.257 0.000 1.220 243 L HN 0.664 nan 8.230 nan 0.000 0.429 244 V N 6.551 126.408 119.914 -0.096 0.000 2.380 244 V HA 0.389 4.509 4.120 -0.001 0.000 0.286 244 V C -0.137 175.895 176.094 -0.104 0.000 1.015 244 V CA -0.595 61.659 62.300 -0.077 0.000 0.834 244 V CB 1.299 33.083 31.823 -0.064 0.000 1.009 244 V HN 0.528 nan 8.190 nan 0.000 0.428 245 I N 4.565 125.093 120.570 -0.071 0.000 2.395 245 I HA 0.414 4.584 4.170 -0.001 0.000 0.289 245 I C 0.139 176.232 176.117 -0.040 0.000 1.023 245 I CA 0.246 61.481 61.300 -0.108 0.000 1.350 245 I CB 1.242 39.255 38.000 0.022 0.000 1.409 245 I HN 0.612 nan 8.210 nan 0.000 0.507 246 N N 4.328 122.974 118.700 -0.089 0.000 2.397 246 N HA 0.349 5.088 4.740 -0.001 0.000 0.291 246 N C -1.745 173.739 175.510 -0.044 0.000 1.065 246 N CA -0.028 53.001 53.050 -0.034 0.000 0.884 246 N CB 2.277 40.736 38.487 -0.046 0.000 1.551 246 N HN 0.673 nan 8.380 nan 0.000 0.487 247 S N 2.116 117.827 115.700 0.017 0.000 2.547 247 S HA 0.392 4.861 4.470 -0.001 0.000 0.270 247 S C -1.047 173.618 174.600 0.109 0.000 1.150 247 S CA -0.660 57.554 58.200 0.023 0.000 0.850 247 S CB 0.722 63.926 63.200 0.007 0.000 1.118 247 S HN 0.679 nan 8.310 nan 0.000 0.461 248 N N 1.706 120.458 118.700 0.087 0.000 2.433 248 N HA 0.393 5.133 4.740 -0.001 0.000 0.270 248 N C -0.004 175.519 175.510 0.021 0.000 1.354 248 N CA 0.154 53.304 53.050 0.167 0.000 0.889 248 N CB 0.847 39.391 38.487 0.095 0.000 1.285 248 N HN 1.006 nan 8.380 nan 0.000 0.503 249 G N 0.422 109.132 108.800 -0.151 0.000 2.368 249 G HA2 0.208 4.167 3.960 -0.001 0.000 0.303 249 G HA3 0.208 4.167 3.960 -0.001 0.000 0.303 249 G C -0.722 173.808 174.900 -0.617 0.000 1.590 249 G CA -0.583 44.136 45.100 -0.636 0.000 0.938 249 G HN 0.057 nan 8.290 nan 0.000 0.675 250 N N -1.914 116.062 118.700 -1.208 0.000 2.778 250 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 250 N C 0.480 175.715 175.510 -0.458 0.000 1.069 250 N CA 1.092 53.496 53.050 -1.076 0.000 0.831 250 N CB -0.895 37.215 38.487 -0.629 0.000 1.142 250 N HN 0.763 nan 8.380 nan 0.000 0.573 251 L N 1.267 122.326 121.223 -0.273 0.000 2.380 251 L HA 0.242 4.582 4.340 -0.001 0.000 0.273 251 L C -0.157 176.645 176.870 -0.114 0.000 1.138 251 L CA -0.004 54.750 54.840 -0.143 0.000 0.832 251 L CB 0.308 42.285 42.059 -0.137 0.000 1.124 251 L HN 0.049 nan 8.230 nan 0.000 0.454 252 I N 5.568 126.098 120.570 -0.066 0.000 2.388 252 I HA 0.266 4.436 4.170 -0.001 0.000 0.281 252 I C 0.786 176.894 176.117 -0.015 0.000 1.046 252 I CA -0.427 60.844 61.300 -0.049 0.000 1.187 252 I CB 0.577 38.575 38.000 -0.004 0.000 1.351 252 I HN 0.560 nan 8.210 nan 0.000 0.472 253 A N 9.853 132.568 122.820 -0.176 0.000 2.366 253 A HA 0.611 4.931 4.320 -0.001 0.000 0.249 253 A C -2.244 175.329 177.584 -0.018 0.000 1.084 253 A CA -0.823 51.057 52.037 -0.260 0.000 0.794 253 A CB -0.262 18.257 19.000 -0.802 0.000 1.034 253 A HN 0.448 nan 8.150 nan 0.000 0.491 254 P HA 0.295 nan 4.420 nan 0.000 0.284 254 P C -0.462 176.965 177.300 0.211 0.000 1.253 254 P CA -0.343 62.879 63.100 0.204 0.000 0.800 254 P CB 1.001 32.891 31.700 0.318 0.000 0.961 255 R N 1.367 122.125 120.500 0.430 0.000 2.334 255 R HA 0.413 4.753 4.340 -0.001 0.000 0.220 255 R C 1.077 177.774 176.300 0.662 0.000 0.917 255 R CA 0.077 56.489 56.100 0.520 0.000 1.073 255 R CB 0.142 30.700 30.300 0.429 0.000 1.056 255 R HN 0.761 nan 8.270 nan 0.000 0.506 256 G N 0.514 109.692 108.800 0.630 0.000 2.334 256 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.249 256 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.249 256 G C -1.849 172.972 174.900 -0.132 0.000 1.327 256 G CA -0.739 44.501 45.100 0.234 0.000 0.979 256 G HN 0.179 nan 8.290 nan 0.000 0.471 257 Y N -1.089 118.717 120.300 -0.825 0.000 2.602 257 Y HA 0.871 5.421 4.550 -0.001 0.000 0.342 257 Y C -1.056 174.382 175.900 -0.770 0.000 1.029 257 Y CA -2.247 55.416 58.100 -0.729 0.000 1.080 257 Y CB 1.307 39.316 38.460 -0.752 0.000 1.284 257 Y HN 0.459 nan 8.280 nan 0.000 0.485 258 F N 1.735 121.688 119.950 0.005 0.000 2.421 258 F HA 0.516 5.043 4.527 -0.001 0.000 0.337 258 F C 0.184 176.071 175.800 0.145 0.000 1.105 258 F CA -0.836 57.207 58.000 0.071 0.000 1.049 258 F CB 1.712 40.788 39.000 0.128 0.000 1.139 258 F HN 0.357 nan 8.300 nan 0.000 0.479 259 K N 3.371 123.904 120.400 0.222 0.000 2.237 259 K HA 0.450 4.769 4.320 -0.001 0.000 0.270 259 K C -0.514 176.131 176.600 0.074 0.000 1.015 259 K CA -0.295 56.056 56.287 0.107 0.000 0.949 259 K CB 0.839 33.264 32.500 -0.124 0.000 0.976 259 K HN 0.564 nan 8.250 nan 0.000 0.472 260 M N 2.798 122.425 119.600 0.044 0.000 2.268 260 M HA 0.336 4.816 4.480 -0.001 0.000 0.344 260 M C -0.095 176.186 176.300 -0.031 0.000 1.106 260 M CA -0.410 54.899 55.300 0.014 0.000 1.010 260 M CB 1.677 34.303 32.600 0.043 0.000 1.649 260 M HN 0.408 nan 8.290 nan 0.000 0.443 261 R N 0.522 120.982 120.500 -0.065 0.000 2.856 261 R HA 0.688 5.028 4.340 -0.001 0.000 0.258 261 R C -0.375 175.891 176.300 -0.056 0.000 1.066 261 R CA -0.681 55.375 56.100 -0.073 0.000 1.045 261 R CB 1.948 32.178 30.300 -0.115 0.000 1.178 261 R HN 0.680 nan 8.270 nan 0.000 0.499 262 T N -1.358 113.171 114.554 -0.042 0.000 2.824 262 T HA 0.799 5.148 4.350 -0.001 0.000 0.282 262 T C 0.048 174.729 174.700 -0.032 0.000 0.993 262 T CA -0.704 61.378 62.100 -0.029 0.000 0.967 262 T CB 1.976 70.837 68.868 -0.011 0.000 0.960 262 T HN 0.786 nan 8.240 nan 0.000 0.441 263 G N 1.894 110.678 108.800 -0.026 0.000 2.428 263 G HA2 0.390 4.349 3.960 -0.001 0.000 0.305 263 G HA3 0.390 4.349 3.960 -0.001 0.000 0.305 263 G C -0.631 174.275 174.900 0.010 0.000 1.260 263 G CA -0.596 44.495 45.100 -0.016 0.000 0.853 263 G HN 0.828 nan 8.290 nan 0.000 0.480 264 K N -0.119 120.302 120.400 0.036 0.000 2.665 264 K HA 0.391 4.710 4.320 -0.001 0.000 0.214 264 K C 0.167 176.886 176.600 0.198 0.000 1.032 264 K CA 0.110 56.445 56.287 0.081 0.000 1.198 264 K CB 0.050 32.593 32.500 0.071 0.000 0.941 264 K HN 0.185 nan 8.250 nan 0.000 0.491 265 S N 0.258 116.033 115.700 0.126 0.000 2.585 265 S HA 0.387 4.857 4.470 -0.001 0.000 0.277 265 S C -0.527 174.203 174.600 0.216 0.000 1.241 265 S CA -0.803 57.490 58.200 0.155 0.000 1.041 265 S CB 1.676 64.855 63.200 -0.035 0.000 0.987 265 S HN 0.350 nan 8.310 nan 0.000 0.512 266 S N 0.397 116.238 115.700 0.235 0.000 2.672 266 S HA 0.696 5.166 4.470 -0.001 0.000 0.271 266 S C -1.611 173.047 174.600 0.095 0.000 1.171 266 S CA -0.724 57.575 58.200 0.165 0.000 0.817 266 S CB 0.913 64.234 63.200 0.202 0.000 1.150 266 S HN 0.679 nan 8.310 nan 0.000 0.478 267 I N 1.823 122.401 120.570 0.015 0.000 2.740 267 I HA 0.707 4.877 4.170 -0.001 0.000 0.303 267 I C -1.106 174.989 176.117 -0.037 0.000 1.044 267 I CA -0.933 60.341 61.300 -0.044 0.000 1.064 267 I CB 1.778 39.697 38.000 -0.135 0.000 1.249 267 I HN 0.793 nan 8.210 nan 0.000 0.433 268 M N 5.711 125.291 119.600 -0.034 0.000 2.378 268 M HA 0.500 4.980 4.480 -0.001 0.000 0.289 268 M C -1.600 174.689 176.300 -0.018 0.000 1.136 268 M CA -0.643 54.640 55.300 -0.027 0.000 0.917 268 M CB 2.252 34.828 32.600 -0.040 0.000 1.669 268 M HN 0.505 nan 8.290 nan 0.000 0.461 269 R N 2.289 122.780 120.500 -0.015 0.000 2.265 269 R HA 0.636 4.976 4.340 -0.001 0.000 0.319 269 R C -0.971 175.322 176.300 -0.012 0.000 1.006 269 R CA -0.396 55.698 56.100 -0.011 0.000 0.880 269 R CB 1.702 31.996 30.300 -0.010 0.000 1.077 269 R HN 0.660 nan 8.270 nan 0.000 0.454 270 S N 0.983 116.675 115.700 -0.013 0.000 2.543 270 S HA 0.173 4.643 4.470 -0.001 0.000 0.274 270 S C -1.031 173.563 174.600 -0.010 0.000 1.149 270 S CA -0.831 57.362 58.200 -0.011 0.000 0.866 270 S CB 1.530 64.722 63.200 -0.013 0.000 1.111 270 S HN 0.602 nan 8.310 nan 0.000 0.457 271 D N 1.902 122.300 120.400 -0.004 0.000 2.395 271 D HA 0.308 4.948 4.640 -0.001 0.000 0.213 271 D C 0.721 177.021 176.300 0.000 0.000 1.110 271 D CA 0.119 54.119 54.000 -0.000 0.000 0.835 271 D CB 0.974 41.777 40.800 0.005 0.000 0.965 271 D HN 0.687 nan 8.370 nan 0.000 0.505 272 A N 2.551 125.370 122.820 -0.001 0.000 2.462 272 A HA 0.327 4.646 4.320 -0.001 0.000 0.243 272 A C -2.116 175.467 177.584 -0.001 0.000 1.076 272 A CA -0.766 51.272 52.037 0.003 0.000 0.773 272 A CB -0.015 18.989 19.000 0.006 0.000 1.010 272 A HN -0.070 nan 8.150 nan 0.000 0.493 273 P HA 0.243 nan 4.420 nan 0.000 0.271 273 P C -0.649 176.650 177.300 -0.000 0.000 1.216 273 P CA -0.037 63.063 63.100 0.000 0.000 0.771 273 P CB 0.539 32.241 31.700 0.004 0.000 0.864 274 I N 2.927 123.494 120.570 -0.006 0.000 2.638 274 I HA 0.230 4.400 4.170 -0.001 0.000 0.286 274 I C 1.001 177.120 176.117 0.003 0.000 1.088 274 I CA 0.815 62.114 61.300 -0.002 0.000 1.397 274 I CB 0.245 38.239 38.000 -0.011 0.000 1.414 274 I HN 0.364 nan 8.210 nan 0.000 0.566 275 D N 2.184 122.589 120.400 0.008 0.000 2.596 275 D HA 0.311 4.951 4.640 -0.001 0.000 0.262 275 D C -1.402 174.905 176.300 0.011 0.000 1.210 275 D CA -0.443 53.562 54.000 0.009 0.000 0.873 275 D CB 2.250 43.056 40.800 0.011 0.000 1.408 275 D HN 0.349 nan 8.370 nan 0.000 0.441 276 T N 1.104 115.663 114.554 0.009 0.000 2.738 276 T HA 0.560 4.909 4.350 -0.001 0.000 0.298 276 T C -0.114 174.592 174.700 0.010 0.000 0.962 276 T CA -0.284 61.822 62.100 0.009 0.000 0.972 276 T CB -0.504 68.368 68.868 0.006 0.000 0.928 276 T HN 0.524 nan 8.240 nan 0.000 0.474 277 c N 2.318 120.925 118.600 0.012 0.000 3.231 277 c HA 0.599 5.169 4.570 -0.001 0.000 0.343 277 c C -1.331 172.766 174.090 0.012 0.000 1.349 277 c CA -1.433 54.903 56.329 0.011 0.000 1.209 277 c CB 0.376 42.895 42.510 0.015 0.000 1.475 277 c HN 0.611 nan 8.230 nan 0.000 0.460 278 I N 1.926 122.500 120.570 0.008 0.000 2.385 278 I HA 0.753 4.922 4.170 -0.001 0.000 0.294 278 I C 0.321 176.446 176.117 0.012 0.000 0.988 278 I CA 0.297 61.597 61.300 0.001 0.000 1.265 278 I CB 1.075 39.070 38.000 -0.008 0.000 1.388 278 I HN 0.926 nan 8.210 nan 0.000 0.480 279 S N 3.739 119.450 115.700 0.019 0.000 2.582 279 S HA 0.208 4.678 4.470 -0.001 0.000 0.287 279 S C 0.466 175.111 174.600 0.075 0.000 1.146 279 S CA -0.444 57.783 58.200 0.045 0.000 0.941 279 S CB 1.209 64.446 63.200 0.062 0.000 1.115 279 S HN 0.611 nan 8.310 nan 0.000 0.458 280 E N 1.078 121.324 120.200 0.076 0.000 2.285 280 E HA 0.019 4.369 4.350 -0.001 0.000 0.194 280 E C 0.561 177.311 176.600 0.250 0.000 0.997 280 E CA 0.608 57.092 56.400 0.141 0.000 0.845 280 E CB 0.322 30.068 29.700 0.077 0.000 0.782 280 E HN 0.510 nan 8.360 nan 0.000 0.491 281 c N 2.144 120.841 118.600 0.161 0.000 2.301 281 c HA 0.478 5.047 4.570 -0.001 0.000 0.323 281 c C -0.490 173.683 174.090 0.138 0.000 1.265 281 c CA -0.953 55.455 56.329 0.132 0.000 1.503 281 c CB -0.805 41.755 42.510 0.083 0.000 2.195 281 c HN 0.024 nan 8.230 nan 0.000 0.477 282 I N 5.552 126.218 120.570 0.160 0.000 2.412 282 I HA 0.502 4.671 4.170 -0.001 0.000 0.296 282 I C 0.629 176.808 176.117 0.104 0.000 0.987 282 I CA 0.090 61.471 61.300 0.135 0.000 1.180 282 I CB 1.481 39.569 38.000 0.147 0.000 1.340 282 I HN 0.596 nan 8.210 nan 0.000 0.455 283 T N 6.750 121.347 114.554 0.073 0.000 2.900 283 T HA 0.364 4.714 4.350 -0.001 0.000 0.295 283 T C -1.974 172.747 174.700 0.035 0.000 1.044 283 T CA -1.119 61.013 62.100 0.053 0.000 0.995 283 T CB 2.492 71.394 68.868 0.058 0.000 1.072 283 T HN 0.274 nan 8.240 nan 0.000 0.473 284 P HA -0.044 nan 4.420 nan 0.000 0.219 284 P C 0.615 177.923 177.300 0.012 0.000 1.146 284 P CA 0.908 64.013 63.100 0.008 0.000 0.808 284 P CB 0.098 31.797 31.700 -0.002 0.000 0.779 285 N N -0.908 117.803 118.700 0.020 0.000 2.449 285 N HA 0.240 4.980 4.740 -0.001 0.000 0.191 285 N C 0.808 176.334 175.510 0.026 0.000 1.161 285 N CA 0.883 53.947 53.050 0.023 0.000 0.863 285 N CB -0.169 38.336 38.487 0.030 0.000 0.980 285 N HN 0.109 nan 8.380 nan 0.000 0.458 286 G N -1.201 107.616 108.800 0.029 0.000 2.555 286 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.686 286 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.686 286 G C -0.647 174.279 174.900 0.044 0.000 1.275 286 G CA -0.880 44.239 45.100 0.032 0.000 0.871 286 G HN 0.070 nan 8.290 nan 0.000 0.603 287 S N -0.607 115.122 115.700 0.049 0.000 2.584 287 S HA 0.629 5.098 4.470 -0.001 0.000 0.270 287 S C 0.789 175.421 174.600 0.054 0.000 1.346 287 S CA 0.628 58.865 58.200 0.061 0.000 1.018 287 S CB 0.451 63.690 63.200 0.064 0.000 0.899 287 S HN 1.390 nan 8.310 nan 0.000 0.542 288 I N -0.811 119.795 120.570 0.059 0.000 2.865 288 I HA 0.656 4.826 4.170 -0.001 0.000 0.302 288 I C -2.913 173.233 176.117 0.048 0.000 1.140 288 I CA -2.997 58.334 61.300 0.052 0.000 1.021 288 I CB 2.461 40.496 38.000 0.059 0.000 1.233 288 I HN 0.337 nan 8.210 nan 0.000 0.427 289 P HA 0.188 nan 4.420 nan 0.000 0.279 289 P C -0.850 176.466 177.300 0.025 0.000 1.239 289 P CA -0.254 62.864 63.100 0.029 0.000 0.789 289 P CB 0.779 32.492 31.700 0.023 0.000 0.933 290 N N 1.166 119.876 118.700 0.018 0.000 2.389 290 N HA -0.037 4.702 4.740 -0.001 0.000 0.260 290 N C 0.512 176.015 175.510 -0.012 0.000 1.191 290 N CA -0.296 52.757 53.050 0.006 0.000 0.885 290 N CB -0.594 37.898 38.487 0.009 0.000 1.162 290 N HN 0.372 nan 8.380 nan 0.000 0.512 291 D N -0.043 120.351 120.400 -0.009 0.000 2.234 291 D HA -0.095 4.545 4.640 -0.001 0.000 0.205 291 D C -0.022 176.259 176.300 -0.031 0.000 0.962 291 D CA 0.605 54.595 54.000 -0.017 0.000 0.855 291 D CB 0.288 41.085 40.800 -0.006 0.000 0.951 291 D HN 0.190 nan 8.370 nan 0.000 0.500 292 K N 1.045 121.428 120.400 -0.028 0.000 2.098 292 K HA 0.196 4.516 4.320 -0.001 0.000 0.257 292 K C -1.564 174.964 176.600 -0.120 0.000 0.999 292 K CA -1.655 54.604 56.287 -0.046 0.000 0.924 292 K CB 1.655 34.153 32.500 -0.002 0.000 1.028 292 K HN -0.094 nan 8.250 nan 0.000 0.466 293 P HA -0.046 nan 4.420 nan 0.000 0.227 293 P C -0.447 176.435 177.300 -0.696 0.000 1.161 293 P CA 1.053 63.824 63.100 -0.548 0.000 0.788 293 P CB 0.366 31.590 31.700 -0.793 0.000 0.822 294 F N -0.120 119.825 119.950 -0.008 0.000 2.603 294 F HA 0.479 5.005 4.527 -0.000 0.000 0.317 294 F C 0.240 176.029 175.800 -0.019 0.000 1.066 294 F CA -1.060 56.928 58.000 -0.021 0.000 0.941 294 F CB 1.801 40.774 39.000 -0.046 0.000 1.291 294 F HN -0.270 nan 8.300 nan 0.000 0.472 295 Q N 0.137 120.041 119.800 0.172 0.000 2.495 295 Q HA 0.381 4.720 4.340 -0.001 0.000 0.287 295 Q C -1.308 174.710 176.000 0.030 0.000 1.078 295 Q CA -0.909 54.959 55.803 0.108 0.000 0.793 295 Q CB 2.009 30.826 28.738 0.131 0.000 1.459 295 Q HN 0.621 nan 8.270 nan 0.000 0.422 296 N N 0.593 119.322 118.700 0.049 0.000 2.240 296 N HA 0.100 4.840 4.740 -0.001 0.000 0.240 296 N C -0.244 175.391 175.510 0.209 0.000 1.277 296 N CA 0.191 53.248 53.050 0.012 0.000 0.873 296 N CB 0.845 39.303 38.487 -0.048 0.000 1.222 296 N HN 0.427 nan 8.380 nan 0.000 0.507 297 V N 0.647 120.692 119.914 0.218 0.000 2.302 297 V HA 0.096 4.216 4.120 -0.001 0.000 0.243 297 V C 0.728 176.926 176.094 0.173 0.000 1.036 297 V CA 1.070 63.469 62.300 0.164 0.000 1.020 297 V CB -0.268 31.623 31.823 0.113 0.000 0.657 297 V HN 0.394 nan 8.190 nan 0.000 0.453 298 N N -0.704 118.101 118.700 0.175 0.000 2.555 298 N HA 0.124 4.863 4.740 -0.001 0.000 0.265 298 N C 0.218 175.598 175.510 -0.217 0.000 1.135 298 N CA -0.326 52.705 53.050 -0.031 0.000 0.925 298 N CB 1.854 40.331 38.487 -0.016 0.000 1.662 298 N HN 0.287 nan 8.380 nan 0.000 0.489 299 K N 1.599 121.623 120.400 -0.627 0.000 2.486 299 K HA 0.214 4.534 4.320 -0.001 0.000 0.194 299 K C 0.279 176.746 176.600 -0.221 0.000 1.033 299 K CA 0.544 56.445 56.287 -0.643 0.000 1.004 299 K CB 0.215 32.247 32.500 -0.780 0.000 0.798 299 K HN 0.415 nan 8.250 nan 0.000 0.495 300 I N 3.133 123.619 120.570 -0.140 0.000 2.325 300 I HA 0.107 4.277 4.170 -0.001 0.000 0.291 300 I C -0.181 175.934 176.117 -0.003 0.000 1.019 300 I CA -0.471 60.797 61.300 -0.053 0.000 1.302 300 I CB 1.454 39.427 38.000 -0.044 0.000 1.401 300 I HN 0.216 nan 8.210 nan 0.000 0.485 301 T N 2.439 117.010 114.554 0.029 0.000 2.864 301 T HA 0.518 4.868 4.350 -0.001 0.000 0.299 301 T C -1.236 173.526 174.700 0.103 0.000 1.166 301 T CA -0.875 61.262 62.100 0.062 0.000 1.007 301 T CB 2.066 70.966 68.868 0.053 0.000 1.219 301 T HN 0.394 nan 8.240 nan 0.000 0.506 302 Y N 0.222 120.504 120.300 -0.030 0.000 2.386 302 Y HA 0.617 5.167 4.550 -0.001 0.000 0.334 302 Y C 0.181 176.020 175.900 -0.101 0.000 1.002 302 Y CA 0.832 58.890 58.100 -0.071 0.000 1.068 302 Y CB 1.278 39.681 38.460 -0.095 0.000 1.203 302 Y HN 1.555 nan 8.280 nan 0.000 0.443 303 G N 2.559 110.990 108.800 -0.615 0.000 2.483 303 G HA2 0.254 4.214 3.960 -0.001 0.000 0.521 303 G HA3 0.254 4.214 3.960 -0.001 0.000 0.521 303 G C -1.040 173.791 174.900 -0.114 0.000 1.278 303 G CA -0.560 44.313 45.100 -0.377 0.000 0.965 303 G HN 1.436 nan 8.290 nan 0.000 0.504 304 A N -0.482 122.340 122.820 0.004 0.000 2.655 304 A HA 0.516 4.836 4.320 -0.001 0.000 0.297 304 A C 0.697 178.287 177.584 0.011 0.000 1.461 304 A CA 0.979 53.016 52.037 0.000 0.000 1.146 304 A CB -1.171 17.840 19.000 0.018 0.000 1.108 304 A HN 1.643 nan 8.150 nan 0.000 0.550 305 c N 2.905 121.506 118.600 0.001 0.000 2.667 305 c HA 0.670 5.240 4.570 -0.001 0.000 0.323 305 c C -2.101 171.999 174.090 0.016 0.000 1.214 305 c CA -0.951 55.390 56.329 0.021 0.000 1.721 305 c CB 1.469 44.002 42.510 0.038 0.000 2.275 305 c HN 0.710 nan 8.230 nan 0.000 0.491 306 P HA 0.204 nan 4.420 nan 0.000 0.272 306 P C -0.867 176.476 177.300 0.072 0.000 1.230 306 P CA -0.222 62.883 63.100 0.008 0.000 0.788 306 P CB 0.406 32.116 31.700 0.017 0.000 0.949 307 K N 1.338 121.793 120.400 0.091 0.000 2.339 307 K HA 0.106 4.425 4.320 -0.001 0.000 0.286 307 K C -0.207 176.547 176.600 0.257 0.000 1.050 307 K CA -0.190 56.214 56.287 0.197 0.000 0.956 307 K CB -0.048 32.606 32.500 0.257 0.000 0.990 307 K HN 0.432 nan 8.250 nan 0.000 0.475 308 Y N 3.276 123.647 120.300 0.118 0.000 2.511 308 Y HA 0.166 4.715 4.550 -0.001 0.000 0.332 308 Y C -0.328 175.618 175.900 0.078 0.000 1.177 308 Y CA 0.188 58.342 58.100 0.090 0.000 1.422 308 Y CB 0.574 39.067 38.460 0.055 0.000 1.271 308 Y HN 0.267 nan 8.280 nan 0.000 0.550 309 V N 6.705 126.120 119.914 -0.832 0.000 3.159 309 V HA 0.206 4.326 4.120 -0.001 0.000 0.308 309 V C 0.112 175.764 176.094 -0.736 0.000 1.190 309 V CA -0.990 60.964 62.300 -0.576 0.000 1.037 309 V CB 2.485 34.091 31.823 -0.362 0.000 1.060 309 V HN 0.883 nan 8.190 nan 0.000 0.437 310 K N 0.586 120.756 120.400 -0.384 0.000 2.186 310 K HA 0.086 4.406 4.320 -0.001 0.000 0.202 310 K C 0.216 176.705 176.600 -0.186 0.000 1.052 310 K CA 0.374 56.519 56.287 -0.237 0.000 0.965 310 K CB 0.088 32.526 32.500 -0.103 0.000 0.746 310 K HN 0.582 nan 8.250 nan 0.000 0.457 311 Q N 1.440 121.126 119.800 -0.189 0.000 2.361 311 Q HA -0.046 4.294 4.340 -0.001 0.000 0.276 311 Q C 0.730 176.661 176.000 -0.114 0.000 1.022 311 Q CA 0.237 55.958 55.803 -0.136 0.000 0.898 311 Q CB 0.404 29.052 28.738 -0.151 0.000 1.246 311 Q HN 0.272 nan 8.270 nan 0.000 0.410 312 N N 0.140 118.800 118.700 -0.067 0.000 2.254 312 N HA 0.004 4.744 4.740 -0.001 0.000 0.190 312 N C -0.413 175.084 175.510 -0.023 0.000 1.107 312 N CA 0.119 53.145 53.050 -0.040 0.000 0.869 312 N CB 0.938 39.414 38.487 -0.018 0.000 0.983 312 N HN 0.430 nan 8.380 nan 0.000 0.487 313 T N 0.246 114.783 114.554 -0.028 0.000 2.933 313 T HA 0.585 4.935 4.350 -0.001 0.000 0.305 313 T C -2.288 172.399 174.700 -0.022 0.000 1.092 313 T CA -0.567 61.526 62.100 -0.013 0.000 1.008 313 T CB 1.089 69.953 68.868 -0.007 0.000 1.102 313 T HN -0.015 nan 8.240 nan 0.000 0.469 314 L N 4.158 125.379 121.223 -0.003 0.000 2.680 314 L HA 0.497 4.836 4.340 -0.001 0.000 0.260 314 L C -0.767 176.118 176.870 0.025 0.000 0.975 314 L CA -0.287 54.550 54.840 -0.005 0.000 0.920 314 L CB 1.638 43.681 42.059 -0.028 0.000 1.234 314 L HN 0.649 nan 8.230 nan 0.000 0.429 315 K N 3.553 123.962 120.400 0.015 0.000 2.240 315 K HA 0.515 4.835 4.320 -0.001 0.000 0.271 315 K C -0.839 175.775 176.600 0.023 0.000 1.018 315 K CA -0.861 55.438 56.287 0.021 0.000 0.874 315 K CB 1.954 34.461 32.500 0.012 0.000 1.098 315 K HN 0.361 nan 8.250 nan 0.000 0.458 316 L N 3.475 124.717 121.223 0.032 0.000 2.261 316 L HA 0.259 4.598 4.340 -0.001 0.000 0.289 316 L C -0.269 176.615 176.870 0.022 0.000 1.059 316 L CA 0.067 54.925 54.840 0.030 0.000 0.816 316 L CB 0.749 42.831 42.059 0.039 0.000 1.191 316 L HN 0.708 nan 8.230 nan 0.000 0.431 317 A N 3.187 126.017 122.820 0.018 0.000 2.548 317 A HA 0.346 4.666 4.320 -0.001 0.000 0.247 317 A C 0.793 178.388 177.584 0.018 0.000 1.067 317 A CA 0.539 52.586 52.037 0.016 0.000 0.757 317 A CB -0.337 18.670 19.000 0.012 0.000 0.996 317 A HN 0.829 nan 8.150 nan 0.000 0.504 318 T N 0.310 114.876 114.554 0.021 0.000 3.313 318 T HA 0.585 4.934 4.350 -0.001 0.000 0.263 318 T C 0.279 174.999 174.700 0.034 0.000 0.983 318 T CA 0.118 62.232 62.100 0.024 0.000 0.963 318 T CB -0.087 68.794 68.868 0.022 0.000 1.141 318 T HN 1.565 nan 8.240 nan 0.000 0.526 319 G N 1.520 110.341 108.800 0.036 0.000 2.601 319 G HA2 0.533 4.493 3.960 -0.001 0.000 0.291 319 G HA3 0.533 4.493 3.960 -0.001 0.000 0.291 319 G C -0.518 174.411 174.900 0.048 0.000 1.456 319 G CA -1.184 43.953 45.100 0.060 0.000 0.804 319 G HN 0.535 nan 8.290 nan 0.000 0.499 320 M N -0.119 119.522 119.600 0.069 0.000 2.043 320 M HA 0.546 5.026 4.480 -0.001 0.000 0.272 320 M C 0.647 176.959 176.300 0.021 0.000 1.279 320 M CA -0.239 55.076 55.300 0.025 0.000 1.109 320 M CB 0.622 33.224 32.600 0.003 0.000 1.377 320 M HN 0.453 nan 8.290 nan 0.000 0.469 321 R N 1.206 121.698 120.500 -0.015 0.000 2.590 321 R HA 0.087 4.426 4.340 -0.001 0.000 0.274 321 R C -0.820 175.497 176.300 0.028 0.000 1.061 321 R CA -0.108 55.991 56.100 -0.002 0.000 1.081 321 R CB 0.304 30.593 30.300 -0.019 0.000 0.984 321 R HN 0.718 nan 8.270 nan 0.000 0.448 322 N N 2.546 121.263 118.700 0.028 0.000 2.420 322 N HA 0.131 4.871 4.740 -0.001 0.000 0.249 322 N C -1.457 174.086 175.510 0.054 0.000 1.033 322 N CA -0.190 52.880 53.050 0.035 0.000 0.944 322 N CB 1.150 39.639 38.487 0.003 0.000 1.113 322 N HN 0.231 nan 8.380 nan 0.000 0.502 323 V N 6.203 126.179 119.914 0.102 0.000 2.260 323 V HA 0.329 4.449 4.120 -0.001 0.000 0.263 323 V C -1.732 174.399 176.094 0.062 0.000 1.036 323 V CA -1.214 61.140 62.300 0.091 0.000 0.874 323 V CB 0.404 32.315 31.823 0.148 0.000 1.116 323 V HN 0.645 nan 8.190 nan 0.000 0.454 324 P HA 0.288 nan 4.420 nan 0.000 0.273 324 P C 0.370 177.670 177.300 0.001 0.000 1.250 324 P CA -0.160 62.943 63.100 0.006 0.000 0.793 324 P CB 2.008 33.707 31.700 -0.002 0.000 1.011 325 E N 0.606 120.801 120.200 -0.009 0.000 2.021 325 E HA -0.124 4.226 4.350 -0.001 0.000 0.189 325 E C 1.161 177.758 176.600 -0.005 0.000 0.980 325 E CA 1.563 57.957 56.400 -0.009 0.000 0.803 325 E CB -0.054 29.638 29.700 -0.013 0.000 0.766 325 E HN 0.610 nan 8.360 nan 0.000 0.449 326 K N -3.554 116.842 120.400 -0.006 0.000 2.909 326 K HA -0.035 4.285 4.320 -0.001 0.000 0.281 326 K C 0.077 176.673 176.600 -0.007 0.000 2.963 326 K CA -0.011 56.273 56.287 -0.005 0.000 1.574 326 K CB 0.065 32.563 32.500 -0.004 0.000 3.180 326 K HN -0.028 nan 8.250 nan 0.000 0.307 327 Q N 0.978 120.774 119.800 -0.007 0.000 1.473 327 Q HA -0.178 4.161 4.340 -0.001 0.000 0.398 327 Q C -0.199 175.797 176.000 -0.006 0.000 0.949 327 Q CA 2.261 58.060 55.803 -0.007 0.000 0.671 327 Q CB -1.761 26.972 28.738 -0.009 0.000 4.486 327 Q HN 0.787 nan 8.270 nan 0.000 0.628 328 T N 0.000 114.550 114.554 -0.007 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 328 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 328 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658